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diff --git a/api/qcelemental.models.OptimizationResult.html b/api/qcelemental.models.OptimizationResult.html index 09a6cdde..5870b6a5 100644 --- a/api/qcelemental.models.OptimizationResult.html +++ b/api/qcelemental.models.OptimizationResult.html @@ -4,7 +4,7 @@ - OptimizationResult — QCElemental 0.26.0 documentation + OptimizationResult — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.models.ProtoModel.html b/api/qcelemental.models.ProtoModel.html index 96bd4432..d809b99c 100644 --- a/api/qcelemental.models.ProtoModel.html +++ b/api/qcelemental.models.ProtoModel.html @@ -4,7 +4,7 @@ - ProtoModel — QCElemental 0.26.0 documentation + ProtoModel — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.models.Provenance.html b/api/qcelemental.models.Provenance.html index 62f9eaa9..01c81d63 100644 --- a/api/qcelemental.models.Provenance.html +++ b/api/qcelemental.models.Provenance.html @@ -4,7 +4,7 @@ - Provenance — QCElemental 0.26.0 documentation + Provenance — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.models.Result.html b/api/qcelemental.models.Result.html index 66cf86d8..09319792 100644 --- a/api/qcelemental.models.Result.html +++ b/api/qcelemental.models.Result.html @@ -4,7 +4,7 @@ - Result — QCElemental 0.26.0 documentation + Result — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.models.ResultInput.html b/api/qcelemental.models.ResultInput.html index 2f3b628a..25eb1f6f 100644 --- a/api/qcelemental.models.ResultInput.html +++ b/api/qcelemental.models.ResultInput.html @@ -4,7 +4,7 @@ - ResultInput — QCElemental 0.26.0 documentation + ResultInput — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.models.ResultProperties.html b/api/qcelemental.models.ResultProperties.html index 28f40421..7addcc48 100644 --- a/api/qcelemental.models.ResultProperties.html +++ b/api/qcelemental.models.ResultProperties.html @@ -4,7 +4,7 @@ - ResultProperties — QCElemental 0.26.0 documentation + ResultProperties — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.molparse.contiguize_from_fragment_pattern.html b/api/qcelemental.molparse.contiguize_from_fragment_pattern.html index bd3a7067..6040728a 100644 --- a/api/qcelemental.molparse.contiguize_from_fragment_pattern.html +++ b/api/qcelemental.molparse.contiguize_from_fragment_pattern.html @@ -4,7 +4,7 @@ - contiguize_from_fragment_pattern — QCElemental 0.26.0 documentation + contiguize_from_fragment_pattern — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.molparse.from_arrays.html b/api/qcelemental.molparse.from_arrays.html index 7fc38d45..57009125 100644 --- a/api/qcelemental.molparse.from_arrays.html +++ b/api/qcelemental.molparse.from_arrays.html @@ -4,7 +4,7 @@ - from_arrays — QCElemental 0.26.0 documentation + from_arrays — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.molparse.from_input_arrays.html b/api/qcelemental.molparse.from_input_arrays.html index cc54e97d..ae39d21d 100644 --- a/api/qcelemental.molparse.from_input_arrays.html +++ b/api/qcelemental.molparse.from_input_arrays.html @@ -4,7 +4,7 @@ - from_input_arrays — QCElemental 0.26.0 documentation + from_input_arrays — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.molparse.from_schema.html b/api/qcelemental.molparse.from_schema.html index 7bf27808..270c39f0 100644 --- a/api/qcelemental.molparse.from_schema.html +++ b/api/qcelemental.molparse.from_schema.html @@ -4,7 +4,7 @@ - from_schema — QCElemental 0.26.0 documentation + from_schema — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.molparse.from_string.html b/api/qcelemental.molparse.from_string.html index c56ab908..198a5a25 100644 --- a/api/qcelemental.molparse.from_string.html +++ b/api/qcelemental.molparse.from_string.html @@ -4,7 +4,7 @@ - from_string — QCElemental 0.26.0 documentation + from_string — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.molparse.parse_nucleus_label.html b/api/qcelemental.molparse.parse_nucleus_label.html index 3100555f..3dda8a8c 100644 --- a/api/qcelemental.molparse.parse_nucleus_label.html +++ b/api/qcelemental.molparse.parse_nucleus_label.html @@ -4,7 +4,7 @@ - parse_nucleus_label — QCElemental 0.26.0 documentation + parse_nucleus_label — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.molparse.reconcile_nucleus.html b/api/qcelemental.molparse.reconcile_nucleus.html index 9259ec00..bd72bff4 100644 --- a/api/qcelemental.molparse.reconcile_nucleus.html +++ b/api/qcelemental.molparse.reconcile_nucleus.html @@ -4,7 +4,7 @@ - reconcile_nucleus — QCElemental 0.26.0 documentation + reconcile_nucleus — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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diff --git a/api/qcelemental.molparse.to_schema.html b/api/qcelemental.molparse.to_schema.html index d851a94e..97a09df4 100644 --- a/api/qcelemental.molparse.to_schema.html +++ b/api/qcelemental.molparse.to_schema.html @@ -4,7 +4,7 @@ - to_schema — QCElemental 0.26.0 documentation + to_schema — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0
diff --git a/api/qcelemental.molparse.to_string.html b/api/qcelemental.molparse.to_string.html index 8193b225..513916c2 100644 --- a/api/qcelemental.molparse.to_string.html +++ b/api/qcelemental.molparse.to_string.html @@ -4,7 +4,7 @@ - to_string — QCElemental 0.26.0 documentation + to_string — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
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14, 53, 54], "data": [2, 4, 7, 9, 11, 13, 14, 15, 16, 17, 20, 23, 24, 25, 26, 27, 29, 30, 48, 51, 53, 54, 55, 58, 59, 60, 62, 63, 64], "cr": [2, 14], "each": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 32, 33, 41, 43, 53, 54, 55, 59, 60, 63], "radiu": [2, 9, 14, 53, 55, 64], "i": [2, 4, 7, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 21, 23, 24, 25, 26, 27, 29, 30, 31, 33, 36, 37, 39, 40, 41, 42, 43, 45, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64], "an": [2, 7, 9, 13, 14, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 33, 35, 36, 39, 40, 41, 43, 53, 54, 55, 58, 59, 60, 62, 63, 64], "entri": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 53, 59, 60], "where": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 40, 53, 54, 59, 60], "kei": [2, 7, 9, 11, 13, 14, 16, 17, 24, 26, 29, 30, 33, 40, 51, 53, 54, 59, 60, 61], "fe": [2, 9, 14, 48, 53], "case": [2, 7, 9, 14, 16, 17, 24, 25, 26, 29, 30, 33, 38, 42, 53, 54, 59, 60, 63], "element": [2, 6, 9, 10, 12, 14, 15, 16, 17, 24, 25, 26, 29, 30, 33, 35, 36, 37, 38, 40, 42, 48, 49, 52, 53, 54, 55, 59, 60, 62, 64], "symbol": [2, 9, 14, 15, 16, 17, 24, 25, 26, 29, 30, 33, 38, 40, 42, 44, 46, 48, 53, 54, 59, 60, 61, 62], "gener": [2, 4, 9, 14, 16, 17, 18, 20, 23, 24, 25, 26, 27, 29, 30, 40, 41, 42, 43, 53, 54, 55, 58, 59, 60], "prefix": [2, 9, 14, 53], "label": [2, 4, 9, 10, 11, 12, 14, 15, 16, 17, 24, 25, 26, 29, 30, 33, 36, 37, 38, 40, 49, 50, 51, 52, 53, 54, 55, 59, 60, 64], "special": [2, 9, 10, 12, 14, 49, 52, 53, 54], "within": [2, 9, 11, 12, 14, 16, 17, 24, 25, 26, 28, 29, 30, 32, 51, 52, 53, 54, 55, 58, 59, 60, 61, 62, 64], "The": [2, 7, 9, 13, 14, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 44, 46, 47, 53, 54, 55, 57, 58, 59, 60, 61, 63, 64], "valu": [2, 4, 7, 9, 10, 11, 12, 13, 14, 16, 17, 19, 22, 24, 25, 26, 27, 29, 30, 33, 38, 40, 41, 44, 49, 51, 52, 53, 54, 55, 58, 59, 60, 63, 64], "lbl": [2, 7, 9, 13, 14, 53], "same": [2, 9, 10, 14, 16, 17, 18, 23, 24, 25, 26, 29, 30, 31, 32, 42, 45, 49, 53, 54, 58, 59, 60], "unit": [2, 4, 7, 9, 13, 14, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 34, 36, 39, 40, 42, 45, 53, 54, 55, 56, 59, 60, 63, 64], "decim": [2, 4, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 40, 48, 53, 54, 55, 59, 60, 62, 63, 64], "ani": [2, 4, 7, 11, 13, 14, 16, 17, 18, 19, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 36, 39, 40, 41, 51, 54, 56, 58, 59, 60, 63], "uncertainti": [2, 7, 9, 13, 14, 54, 55, 63, 64], "comment": [2, 4, 7, 13, 14, 16, 17, 24, 25, 26, 29, 30, 33, 36, 54, 59, 60, 63], "field": [2, 4, 7, 13, 14, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 36, 37, 39, 40, 42, 43, 54, 58, 59, 60, 61], "type": [2, 4, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 58, 59, 60, 62, 63, 64], "dict": [2, 4, 7, 9, 11, 13, 14, 16, 17, 18, 20, 21, 23, 24, 25, 27, 33, 34, 35, 36, 39, 40, 41, 51, 53, 54, 58, 59, 60, 61], "doi": [2, 4, 7, 9, 13, 14, 53, 54, 63], "current": [2, 7, 9, 13, 14, 16, 17, 24, 26, 27, 29, 30, 43, 53, 54, 55, 59, 60, 63, 64], "name": [2, 7, 9, 10, 11, 12, 13, 14, 16, 17, 18, 20, 24, 25, 26, 28, 29, 30, 33, 34, 36, 40, 48, 49, 51, 52, 53, 54, 55, 58, 59, 60, 62, 63, 64], "native_unit": [2, 9, 14, 53], "wa": [2, 7, 9, 13, 14, 17, 21, 23, 24, 26, 29, 53, 54, 58, 59, 60], "provid": [2, 7, 9, 14, 16, 17, 24, 25, 26, 27, 29, 30, 36, 38, 44, 53, 54, 59, 60, 61, 63], "year": [2, 7, 9, 13, 14, 53], "creat": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 28, 29, 30, 53, 54, 55, 58, 59, 60, 63, 64], "int": [2, 7, 9, 10, 13, 14, 16, 18, 20, 24, 25, 32, 33, 35, 37, 38, 39, 40, 41, 42, 43, 44, 48, 49, 50, 53, 55, 58, 59, 60, 62, 64], "method": [2, 7, 9, 16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 54, 59, 60], "summari": [2, 7, 9, 22], "document": [2, 7, 9, 22, 54, 56, 63], "get": [2, 7, 9, 24, 33, 39, 54, 55, 56, 59, 62, 63, 64], "atom": [2, 3, 6, 9, 15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 32, 33, 36, 38, 40, 41, 42, 43, 44, 45, 48, 54, 55, 58, 59, 60, 62, 64], "return_tupl": [2, 7, 9, 55, 63, 64], "fals": [2, 4, 6, 7, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 49, 50, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "bohr": [2, 9, 24, 33, 36, 39, 40, 44, 54, 55, 56, 59, 64], "miss": [2, 9, 41, 54, 55, 64], "access": [2, 7, 9, 54, 55, 57, 61, 62, 63, 64], "speci": [2, 9, 55, 64], "union": [2, 7, 9, 10, 11, 12, 17, 24, 27, 32, 33, 36, 39, 40, 42, 43, 44, 49, 51, 52, 55, 59, 60, 62, 63, 64], "identifi": [2, 6, 9, 16, 17, 23, 24, 25, 26, 29, 30, 33, 36, 54, 55, 58, 60, 62, 64], "nuclid": [2, 6, 9, 38, 48, 55, 62, 64], "e": [2, 9, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26, 29, 30, 31, 33, 34, 37, 38, 40, 43, 44, 48, 54, 55, 58, 59, 60, 62, 64], "g": [2, 9, 15, 16, 17, 20, 21, 23, 24, 25, 26, 29, 30, 33, 34, 38, 40, 43, 44, 48, 54, 55, 58, 59, 60, 62, 64], "h": [2, 9, 17, 24, 26, 29, 41, 42, 55, 59, 60, 62, 64], "d": [2, 16, 17, 18, 24, 25, 26, 29, 30, 31, 42, 48, 54, 55, 59, 60, 62], "h2": [2, 55, 62], "he": [2, 38, 41, 54, 55, 59, 61, 62], "he4": [2, 33, 38, 55, 62], "In": [2, 9, 55, 56, 59, 63], "one": [2, 7, 9, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 45, 54, 55, 59, 60, 62, 63, 64], "recommend": [2, 45, 55], "howev": [2, 55], "certain": [2, 54, 55], "other": [2, 16, 17, 20, 24, 25, 26, 27, 29, 30, 36, 39, 41, 54, 55, 58, 59, 60, 61], "exact": [2, 7, 13, 50, 54, 55, 63], "mai": [2, 4, 11, 16, 17, 24, 25, 26, 29, 30, 33, 38, 39, 40, 42, 45, 51, 54, 55, 59, 60, 61], "avail": [2, 9, 16, 17, 20, 25, 26, 27, 29, 30, 54, 55, 56, 58, 59, 60, 61, 62, 63, 64], "c_sp3": [2, 55], "c_sp2": [2, 55], "c_sp": [2, 55], "mn_lowspin": [2, 55], "mn_highspin": [2, 55], "fe_lowspin": [2, 55], "fe_highspin": [2, 55], "co_lowspin": [2, 55], "co_highspin": [2, 55], "return": [2, 7, 9, 10, 11, 12, 15, 17, 18, 24, 26, 27, 29, 31, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52, 54, 55, 56, 58, 59, 60, 61, 62, 63, 64], "To": [2, 9, 24, 40, 55, 59, 61, 63, 64], "nativ": [2, 9, 17, 26, 29, 33, 54, 55, 60, 64], "angstrom": [2, 9, 24, 33, 34, 39, 40, 54, 55, 59, 61, 63, 64], "pass": [2, 4, 9, 10, 11, 12, 23, 24, 27, 33, 35, 40, 42, 49, 51, 52, 54, 55, 58, 59, 62, 64], "explicitli": [2, 9, 16, 17, 20, 24, 25, 26, 29, 30, 55, 58, 59, 60, 63, 64], "onli": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 36, 38, 41, 42, 45, 54, 55, 59, 60, 62, 63, 64], "relev": [2, 9, 36, 55, 64], "sinc": [2, 9, 29, 30, 31, 36, 54, 55, 64], "true": [2, 4, 7, 9, 10, 11, 12, 16, 17, 20, 24, 25, 26, 27, 29, 30, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 49, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "underli": [2, 9, 17, 18, 26, 29, 31, 55, 60, 64], "structur": [2, 9, 11, 15, 24, 51, 54, 55, 59, 61, 64], "float": [2, 4, 7, 9, 11, 12, 17, 18, 24, 26, 32, 33, 37, 38, 40, 41, 42, 43, 44, 45, 50, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "how": [2, 9, 16, 17, 24, 25, 26, 29, 30, 38, 43, 54, 55, 59, 60, 63, 64], "handl": [2, 9, 16, 17, 26, 29, 30, 40, 54, 55, 60, 64], "when": [2, 3, 5, 6, 7, 9, 10, 11, 12, 15, 16, 17, 18, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 38, 39, 40, 41, 42, 49, 51, 52, 54, 55, 58, 59, 60, 63, 64], "valid": [2, 3, 4, 9, 15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 33, 35, 36, 46, 47, 54, 55, 58, 59, 60, 61, 63, 64], "outsid": [2, 9, 33, 35, 41, 54, 55, 64], "rang": [2, 9, 33, 35, 41, 54, 55, 64], "rais": [2, 9, 10, 12, 24, 32, 33, 36, 37, 38, 41, 49, 52, 54, 55, 59, 62, 64], "so": [2, 9, 11, 12, 24, 33, 40, 41, 42, 43, 51, 52, 54, 55, 59, 62, 63, 64], "suppli": [2, 9, 24, 27, 55, 59, 64], "more": [2, 9, 16, 17, 23, 24, 25, 26, 29, 30, 42, 54, 55, 58, 59, 60, 64], "compact": [2, 9, 55, 64], "assur": [2, 9, 55, 64], "work": [2, 9, 41, 54, 55, 64], "over": [2, 9, 24, 41, 55, 59, 63, 64], "all": [2, 7, 9, 16, 17, 18, 20, 23, 24, 25, 26, 29, 30, 33, 38, 39, 41, 54, 55, 58, 59, 60, 61, 62, 63, 64], "period": [2, 9, 38, 48, 54, 55, 64], "tabl": [2, 9, 38, 48, 54, 55, 64], "than": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 45, 54, 55, 59, 60, 64], "equival": [2, 9, 55, 61, 64], "try": [2, 9, 55, 64], "rad": [2, 9, 55, 64], "qcel": [2, 9, 54, 55, 56, 59, 61, 62, 63, 64], "4": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 37, 38, 41, 55, 59, 60, 63, 64], "0": [2, 7, 9, 15, 16, 17, 20, 24, 25, 26, 29, 30, 31, 32, 33, 34, 37, 38, 41, 42, 43, 48, 55, 58, 59, 60, 61, 62, 63, 64], "bool": [2, 4, 7, 9, 10, 11, 12, 15, 17, 23, 24, 26, 27, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 49, 50, 51, 52, 55, 58, 59, 60, 62, 63, 64], "see": [2, 7, 9, 10, 11, 12, 16, 17, 23, 24, 25, 26, 29, 30, 33, 36, 40, 42, 49, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "below": [2, 7, 9, 10, 11, 12, 33, 36, 41, 49, 51, 52, 55, 59, 61, 63, 64], "If": [2, 9, 16, 17, 24, 25, 26, 27, 29, 30, 32, 33, 36, 37, 38, 42, 43, 54, 55, 57, 59, 60, 62, 64], "multipl": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 41, 54, 55, 59, 60, 61, 64], "defin": [2, 9, 15, 16, 17, 24, 25, 26, 29, 30, 36, 54, 55, 59, 60, 64], "largest": [2, 9, 55, 64], "descript": [2, 4, 7, 9, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 28, 29, 30, 31, 54, 55, 56, 58, 59, 60, 63, 64], "preserv": [2, 9, 24, 54, 55, 59, 62, 64], "signific": [2, 9, 55, 62, 64], "figur": [2, 9, 55, 62, 64], "cannot": [2, 9, 55, 62, 63, 64], "resolv": [2, 9, 54, 55, 62, 64], "which": [2, 4, 9, 10, 11, 12, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 29, 30, 32, 33, 36, 38, 39, 40, 42, 43, 45, 49, 51, 52, 54, 55, 58, 59, 60, 61, 64], "string_represent": [2, 7, 9, 55, 63, 64], "write_c_head": [2, 9], "filenam": [2, 9, 24, 59], "covrad": 2, "2": [2, 9, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 39, 41, 43, 44, 59, 60, 62, 63], "write": [2, 9, 24, 39, 40, 54, 59], "c": [2, 9, 24, 42, 44, 45, 54, 55, 57, 59, 62, 64], "header": [2, 9, 54], "arrai": [2, 9, 10, 12, 15, 16, 17, 18, 20, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 41, 42, 43, 45, 49, 52, 54, 58, 59, 60, 61, 63], "note": [2, 4, 9, 10, 11, 12, 24, 36, 38, 40, 41, 45, 49, 51, 52, 54, 59, 61], "chang": [2, 9, 11, 15, 24, 33, 42, 43, 51, 55, 59, 63, 64], "thi": [2, 9, 16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 33, 36, 40, 41, 54, 57, 58, 59, 60, 62], "won": [2, 9, 41, 54], "t": [2, 3, 6, 9, 16, 17, 18, 24, 25, 26, 29, 30, 31, 38, 40, 41, 45, 48, 54, 59, 60], "guard": [2, 9], "order": [2, 9, 16, 17, 24, 25, 26, 29, 30, 32, 45, 46, 47, 54, 59, 60], "number": [2, 9, 15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 33, 36, 38, 40, 43, 48, 54, 58, 59, 60, 62], "index": [2, 9, 16, 17, 24, 25, 26, 29, 30, 32, 33, 59, 60, 62], "span": [2, 9], "us": [2, 9, 10, 12, 16, 17, 19, 20, 24, 25, 26, 29, 30, 31, 33, 39, 40, 42, 45, 49, 52, 54, 56, 57, 58, 59, 60, 61, 63], "anywher": [2, 9], "dataset": 3, "incomplet": [3, 33], "otherwis": [3, 10, 11, 12, 16, 17, 24, 25, 26, 28, 29, 30, 49, 51, 52, 54, 58, 59, 60], "queri": [3, 61, 63], "can": [3, 6, 15, 16, 17, 21, 23, 24, 25, 26, 29, 30, 38, 41, 45, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64], "fulfil": [3, 41], "model": [4, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 40, 54, 56, 58, 59, 60, 61], "facilit": [4, 15], "storag": [4, 16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "quantum": [4, 16, 17, 18, 20, 25, 26, 29, 30, 36, 56, 58, 59, 60], "chemic": [4, 16, 17, 24, 25, 26, 29, 30, 46, 48, 59, 60], "them": [4, 16, 17, 24, 25, 26, 29, 30, 33, 34, 59, 60], "basic": 4, "metadata": [4, 54], "offici": 4, "often": [4, 17, 21, 23, 26, 29, 58, 60, 63], "qcvar": 4, "contain": [4, 5, 11, 16, 17, 21, 23, 24, 25, 26, 29, 30, 36, 40, 41, 51, 54, 55, 56, 58, 59, 60, 63, 64], "space": [4, 16, 17, 24, 25, 26, 29, 30, 59, 60], "ascii": 4, "latex": 4, "like": [4, 10, 12, 16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 40, 49, 52, 54, 55, 59, 60, 61, 63, 64], "without": [4, 11, 16, 17, 18, 25, 26, 29, 30, 31, 42, 51, 54, 60], "squar": 4, "bracket": 4, "numpi": [4, 10, 12, 33, 49, 52, 54, 63], "ndarrai": [4, 10, 12, 24, 32, 33, 39, 41, 42, 43, 44, 45, 49, 52, 54, 59], "addit": [4, 16, 17, 21, 23, 24, 25, 26, 27, 29, 30, 32, 33, 40, 41, 54, 56, 58, 59, 60, 63], "literatur": 4, "citat": 4, "definit": [4, 16, 17, 20, 23, 24, 25, 26, 29, 30, 45, 58, 59, 60], "link": [4, 23, 54, 58], "glossari": [4, 54, 63], "extend": [4, 33, 54], "numer": [4, 54], "whether": [4, 10, 11, 12, 16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 38, 40, 42, 43, 49, 51, 52, 54, 59, 60, 62], "disabl": [4, 54], "np": [4, 10, 12, 41, 43, 49, 52, 63], "show": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 42, 54, 58, 59, 60, 63], "json": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 39, 40, 54, 58, 59, 60, 61], "schema": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 35, 39, 54, 58, 59, 60], "titl": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 58, 59, 60], "n": [4, 16, 17, 18, 19, 24, 25, 26, 29, 30, 31, 41, 59, 60], "nattribut": 4, "nlabel": 4, "nunit": 4, "ndata": [4, 16, 17, 24, 25, 26, 29, 30, 59, 60], "ncomment": 4, "ndoi": 4, "nglossari": 4, "nnumer": 4, "properti": [4, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 54, 58, 59, 60], "boolean": [4, 10, 15, 16, 17, 23, 24, 25, 26, 29, 30, 49, 54, 58, 59, 60], "string": [4, 7, 10, 13, 16, 17, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 33, 36, 37, 39, 40, 42, 49, 54, 58, 59, 60, 63], "default": [4, 10, 11, 12, 15, 16, 17, 20, 23, 24, 25, 26, 27, 28, 29, 30, 33, 36, 38, 41, 43, 44, 45, 49, 51, 52, 54, 58, 59, 60, 63], "requir": [4, 16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 33, 41, 54, 58, 59, 60], "additionalproperti": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 58, 59, 60], "must_be_numer": 4, "arg": [4, 18, 24, 54, 59, 60], "kwarg": [4, 18, 24, 27, 32, 59, 60, 61], "specifi": [4, 16, 17, 18, 24, 25, 26, 27, 29, 30, 36, 40, 41, 43, 54, 59, 60], "includ": [4, 17, 18, 24, 26, 27, 29, 31, 33, 38, 48, 54, 59, 60, 62], "exclud": [4, 18, 24, 27, 59, 60], "to_unit": [4, 54], "molpars": [5, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 54, 56], "from_str": [5, 54, 56], "unpars": 5, "line": [5, 36, 54], "strict": [6, 36, 54, 62], "codata2014": [7, 13, 63], "codata": [7, 13, 54, 56], "physic": [7, 13, 16, 17, 24, 25, 26, 29, 30, 41, 54, 59, 60], "constant": [7, 36, 54], "from": [7, 13, 16, 17, 18, 21, 23, 24, 25, 26, 27, 29, 30, 31, 33, 34, 35, 36, 38, 39, 40, 41, 42, 48, 54, 56, 58, 59, 60, 63], "nist": [7, 13, 48, 54, 56], "codata2018": [7, 13, 54], "pc": [7, 13], "lowercas": [7, 13, 16, 17, 24, 25, 26, 29, 30, 33, 59, 60], "alia": [7, 13, 56], "raw_codata": [7, 13], "A": [7, 13, 16, 17, 20, 23, 24, 25, 26, 27, 29, 30, 33, 36, 37, 38, 40, 41, 42, 45, 47, 48, 54, 56, 58, 59, 60, 61, 62], "raw": [7, 13, 27, 61], "attribut": [7, 15, 16, 17, 18, 22, 24, 25, 26, 29, 30, 54, 59, 60, 61], "ureg": [7, 63], "intern": [7, 24, 36, 39, 54, 59, 61], "pint": [7, 54, 56, 63], "registri": [7, 54], "unitregistri": 7, "quantiti": [7, 17, 26, 29, 32, 38, 42, 56, 60, 62], "conversion_factor": [7, 54, 56, 63], "base_unit": [7, 63], "conv_unit": [7, 63], "convers": [7, 16, 17, 24, 25, 26, 29, 30, 33, 54, 56, 59, 60], "factor": [7, 19, 44, 56], "anoth": [7, 63], "convert": [7, 54, 62, 63], "exampl": [7, 24, 33, 37, 38, 40, 41, 54, 59, 62, 63], "meter": [7, 63], "picomet": [7, 63], "1e": [7, 11, 12, 50, 51, 52, 63], "12": [7, 19, 24, 29, 30, 31, 40, 59, 62, 63], "feet": [7, 63], "30479999999999996": [7, 63], "10": [7, 41, 56, 63], "3": [7, 15, 16, 17, 18, 24, 25, 26, 29, 30, 31, 32, 33, 41, 42, 43, 45, 56, 59, 60, 63, 64], "0479999999999996": [7, 63], "request": [7, 17, 18, 26, 27, 29, 31, 40, 43, 60, 63], "insensit": [7, 63], "mantina2009": [9, 53, 64], "van": [9, 53, 54, 56], "der": [9, 53, 54, 56], "waal": [9, 53, 54, 56], "vdwr": [9, 53], "al": [9, 64], "vdwradii": [9, 54, 64], "vdwrad": 9, "expect": [10, 11, 12, 24, 41, 42, 49, 50, 51, 52, 54, 59], "comput": [10, 11, 12, 16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 42, 45, 49, 50, 51, 52, 54, 58, 59, 60], "equal_phas": [10, 11, 12, 49, 51, 52, 54], "quiet": [10, 11, 12, 49, 51, 52], "return_messag": [10, 11, 12, 49, 50, 51, 52], "return_handl": [10, 11, 12, 49, 50, 51, 52, 54], "two": [10, 12, 17, 18, 26, 29, 31, 49, 52, 60], "integ": [10, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 49, 58, 59, 60], "ar": [10, 11, 12, 15, 16, 17, 18, 24, 25, 26, 27, 29, 30, 33, 36, 40, 41, 42, 45, 46, 47, 49, 51, 52, 54, 55, 56, 57, 59, 60, 61, 62, 63, 64], "wise": [10, 12, 49, 52], "equal": [10, 11, 12, 27, 49, 51, 52], "list": [10, 11, 12, 15, 16, 17, 20, 24, 25, 26, 29, 30, 32, 33, 40, 41, 43, 44, 46, 48, 49, 51, 52, 54, 58, 59, 60, 61], "refer": [10, 11, 12, 42, 45, 49, 51, 52, 54, 56], "against": [10, 11, 12, 49, 51, 52, 54], "function": [10, 11, 12, 15, 16, 17, 18, 20, 24, 25, 26, 27, 28, 29, 30, 31, 33, 36, 41, 49, 50, 51, 52, 54, 58, 59, 60, 61], "its": [10, 11, 12, 15, 16, 17, 24, 25, 26, 29, 30, 33, 49, 51, 52, 54, 57, 59, 60], "opposit": [10, 11, 12, 17, 18, 24, 26, 29, 31, 49, 51, 52, 59, 60], "log": [10, 11, 12, 17, 26, 29, 49, 51, 52, 54, 60], "tupl": [10, 11, 12, 16, 17, 24, 25, 26, 29, 30, 33, 36, 40, 44, 49, 51, 52, 59, 60], "callabl": [10, 11, 12, 49, 50, 51, 52], "control": [10, 12, 49, 52, 54], "intercept": [10, 12, 49, 52], "interfac": [10, 12, 49, 52], "test": [10, 12, 24, 36, 42, 49, 50, 51, 52, 54, 59], "system": [10, 12, 15, 16, 17, 24, 25, 26, 29, 30, 33, 41, 42, 49, 52, 54, 59, 60], "allclos": [10, 11, 12, 49, 51, 52], "akin": [10, 12, 49, 52], "array_equ": [10, 49], "For": [10, 12, 15, 16, 17, 25, 26, 29, 30, 33, 40, 48, 49, 52, 54, 60, 62], "scalar": [10, 12, 16, 17, 20, 25, 26, 29, 30, 49, 52, 54, 58, 60], "exactli": [10, 16, 17, 24, 25, 26, 29, 30, 49, 59, 60], "arbitrari": [10, 12, 16, 17, 24, 25, 26, 29, 30, 49, 52, 56, 59, 60, 63], "dimens": [10, 12, 16, 17, 18, 24, 25, 26, 29, 30, 43, 49, 52, 54, 59, 60], "castabl": [10, 12, 49, 52], "uniform": [10, 12, 49, 52, 54], "mix": [10, 12, 33, 49, 52, 54], "compare_recurs": [10, 12, 24, 27, 49, 52, 54, 59], "atol": [11, 12, 50, 51, 52, 54], "06": [11, 12, 50, 51, 52], "rtol": [11, 12, 50, 51, 52], "16": [11, 12, 50, 51, 52], "forgiv": [11, 50, 51, 54], "recurs": [11, 24, 27, 51, 54, 59], "compar": [11, 12, 24, 27, 50, 51, 52, 54, 59], "nest": [11, 51, 54], "depth": [11, 51, 56], "should": [11, 16, 17, 23, 24, 25, 26, 28, 29, 30, 33, 36, 41, 51, 54, 58, 59, 60], "plain": [11, 51], "old": [11, 51, 54], "absolut": [11, 12, 51, 52], "toler": [11, 12, 24, 51, 52, 54, 59], "formula": [11, 12, 16, 17, 24, 25, 26, 29, 30, 36, 46, 47, 51, 52, 54, 60], "rel": [11, 12, 51, 52, 54], "By": [11, 12, 24, 51, 52, 59], "zero": [11, 12, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 51, 52, 59, 60], "domin": [11, 12, 38, 51, 52], "top": [11, 51, 54, 55, 62, 63, 64], "level": [11, 24, 51, 54, 55, 59, 62, 63, 64], "between": [11, 24, 42, 45, 51, 54, 59, 62], "trigger": [11, 51], "failur": [11, 23, 51, 58], "equal_nan": [12, 52], "passnon": [12, 52], "isclos": [12, 52], "nan": [12, 52, 54], "": [12, 16, 17, 24, 25, 26, 29, 30, 33, 35, 40, 52, 54, 56, 59, 60], "both": [12, 24, 41, 48, 52, 54, 59], "match": [12, 16, 17, 24, 25, 26, 27, 29, 30, 36, 37, 41, 42, 45, 52, 54, 56, 59, 60], "psi4": [12, 24, 35, 36, 39, 40, 52, 54, 56, 59], "behaviour": [12, 52], "measur": [12, 24, 45, 52, 54, 59], "applic": [15, 54], "simpl": [15, 42], "transform": [15, 24, 42, 59], "oper": [15, 23, 54, 58, 61], "shift": [15, 24, 42, 43, 59], "rotat": [15, 16, 17, 24, 25, 26, 29, 30, 33, 36, 42, 43, 45, 54, 59, 60], "atommap": [15, 24, 42, 43, 59], "mirror": [15, 24, 42, 43, 54, 59], "recip": [15, 54], "describ": [15, 33, 54], "cartesian": [15, 16, 17, 20, 24, 25, 26, 29, 30, 32, 33, 36, 58, 59, 60], "molecular": [15, 16, 17, 18, 24, 25, 26, 29, 30, 31, 32, 41, 44, 45, 46, 47, 54, 60], "coordin": [15, 16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 40, 54, 59, 60], "geometri": [15, 16, 17, 24, 25, 26, 29, 30, 36, 42, 44, 45, 54, 56, 59, 60, 61], "gradient": [15, 16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 54, 58, 59, 60], "etc": [15, 16, 17, 23, 24, 25, 26, 29, 30, 43, 54, 58, 59, 60], "alignmentrecip": 15, "activ": [15, 59], "substant": 15, "ndefin": 15, "nboolean": 15, "ndescrib": 15, "ntransform": 15, "nalignmentrecip": 15, "nthen": 15, "translat": [15, 16, 17, 24, 25, 26, 29, 30, 33, 36, 39, 40, 43, 45, 54, 56, 59, 60], "item": [15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 42, 45, 58, 59, 60, 61], "exchang": [15, 17, 26, 29, 54, 60], "map": [15, 16, 17, 20, 24, 25, 26, 29, 30, 42, 43, 58, 59, 60], "nat": [15, 16, 17, 24, 25, 26, 29, 30, 32, 33, 41, 42, 43, 45, 59, 60], "multipleof": [15, 16, 17, 24, 25, 26, 29, 30, 59, 60], "1": [15, 16, 17, 20, 24, 25, 26, 29, 30, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 50, 55, 56, 58, 59, 60, 61, 62, 63], "do": [15, 19, 33, 35, 36, 45, 54], "invert": [15, 16, 17, 24, 25, 26, 29, 30, 59, 60], "_must_be_3": 15, "_must_be_33": 15, "constraint": [15, 16, 17, 18, 20, 24, 25, 26, 36, 41, 54, 58, 59, 60], "align_atom": 15, "ats": 15, "suitabl": [15, 42, 54], "mass": [15, 16, 17, 24, 25, 26, 29, 30, 33, 34, 35, 36, 37, 38, 39, 40, 42, 45, 48, 54, 59, 60, 62, 63], "z": [15, 17, 18, 26, 29, 31, 36, 37, 38, 41, 48, 59, 60, 61, 62], "align_coordin": 15, "geom": [15, 32, 33, 34, 36, 39], "revers": [15, 24, 59], "displac": [15, 54], "align_gradi": 15, "grad": 15, "vector": [15, 24, 43, 45, 54, 59], "align_hessian": 15, "hess": 15, "align_mini_system": 15, "uniq": 15, "appli": [15, 32, 45], "align_system": 15, "elem": [15, 33, 34, 36, 39, 40], "elez": [15, 33, 34, 36, 39, 40], "align_vector": 15, "vec": 15, "align_vector_gradi": 15, "mu_deriv": 15, "nuclear": [15, 17, 18, 24, 26, 29, 31, 33, 41, 48, 59, 60], "compon": [15, 16, 17, 18, 20, 25, 26, 29, 30, 31, 54, 58, 60], "dipol": [15, 17, 18, 26, 29, 31, 60], "deriv": [15, 41, 54], "pretty_print": [15, 24, 59], "molssi": [16, 17, 18, 21, 23, 26, 29, 36, 39, 54, 56, 58, 59, 60, 61], "chemistri": [16, 17, 18, 20, 25, 26, 29, 30, 56, 58, 59, 60], "id": [16, 17, 23, 24, 25, 26, 29, 30, 58, 59, 60, 61], "schema_nam": [16, 17, 20, 24, 25, 26, 29, 30, 39, 54, 58, 59, 60], "qcschema": [16, 17, 18, 20, 24, 25, 26, 29, 30, 39, 40, 54, 56, 58, 59, 60, 61], "specif": [16, 17, 20, 23, 24, 25, 26, 29, 30, 36, 41, 54, 55, 56, 58, 59, 60, 63, 64], "conform": [16, 17, 20, 24, 25, 26, 29, 30, 54, 58, 59, 60], "fix": [16, 17, 20, 24, 25, 26, 29, 30, 36, 58, 59, 60], "qcschema_input": [16, 25, 26, 30, 60], "pattern": [16, 17, 20, 24, 25, 26, 29, 30, 36, 54, 58, 59, 60], "qc_": [16, 17, 26, 29, 30, 60], "schema_input": [16, 30, 60], "schema_vers": [16, 17, 20, 24, 25, 26, 29, 30, 54, 58, 59, 60], "version": [16, 17, 20, 24, 25, 26, 28, 29, 30, 31, 33, 39, 54, 55, 58, 59, 60, 63, 64], "attr": [16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 58, 59, 60], "allof": [16, 17, 20, 23, 24, 25, 26, 29, 30, 58, 59, 60], "ref": [16, 17, 20, 23, 24, 25, 26, 29, 30, 42, 58, 59, 60], "driver": [16, 17, 18, 22, 25, 26, 29, 30, 31, 58, 60], "allow": [16, 17, 19, 22, 23, 24, 25, 26, 29, 30, 33, 35, 36, 39, 41, 42, 54, 58, 59, 60, 62], "scienc": [16, 17, 25, 26, 29, 30, 60], "run": [16, 17, 23, 24, 25, 26, 29, 30, 42, 54, 57, 58, 59, 60], "keyword": [16, 17, 24, 25, 26, 29, 30, 40, 54, 59, 60], "program": [16, 17, 21, 23, 24, 25, 26, 28, 29, 30, 33, 40, 54, 56, 58, 59, 60], "protocol": [16, 17, 25, 26, 29, 30, 54, 60], "regard": [16, 17, 25, 26, 29, 30, 60], "manipul": [16, 17, 24, 25, 26, 29, 30, 41, 59, 60, 63], "atomicresultprotocol": [16, 17, 26, 29, 30, 60], "extra": [16, 17, 21, 23, 24, 25, 26, 29, 30, 54, 58, 59, 60, 61], "inform": [16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 33, 36, 38, 41, 54, 55, 58, 59, 60, 62, 64], "bundl": [16, 17, 21, 23, 24, 25, 26, 29, 30, 58, 59, 60], "develop": [16, 17, 24, 25, 26, 29, 30, 54, 56, 59, 60], "scratch": [16, 17, 24, 25, 26, 29, 30, 59, 60], "http": [16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 39, 45, 54, 58, 59, 60], "org": [16, 17, 20, 24, 25, 26, 28, 29, 30, 45, 58, 59, 60], "draft": [16, 17, 20, 24, 25, 26, 28, 29, 30, 58, 59, 60], "04": [16, 17, 20, 24, 25, 26, 28, 29, 30, 58, 59, 60], "canon": [16, 17, 24, 25, 26, 29, 30, 59, 60], "molecule_hash": [16, 17, 24, 25, 26, 29, 30, 59, 60], "hash": [16, 17, 24, 25, 26, 29, 30, 42, 54, 60], "molecular_formula": [16, 17, 24, 25, 26, 29, 30, 59, 60], "smile": [16, 17, 24, 25, 26, 29, 30, 59, 60], "inchi": [16, 17, 24, 25, 26, 29, 30, 59, 60], "inchikei": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_explicit_hydrogen_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "explicit": [16, 17, 24, 25, 26, 29, 30, 59, 60, 63], "hydrogen": [16, 17, 24, 25, 26, 29, 30, 48, 59, 60], "canonical_isomeric_explicit_hydrogen_mapped_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "isomer": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_isomeric_explicit_hydrogen_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_isomeric_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pubchem_cid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pubchem": [16, 17, 24, 25, 26, 29, 30, 36, 54, 56, 59, 60], "cid": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "compound": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pubchem_sid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "sid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "substanc": [16, 17, 24, 25, 26, 29, 30, 59, 60, 63], "pubchem_conformerid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "conformerid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "creator": [16, 17, 24, 25, 26, 28, 29, 30, 33, 58, 59, 60], "librari": [16, 17, 24, 25, 26, 28, 29, 30, 54, 58, 59, 60], "person": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "who": [16, 17, 24, 25, 26, 28, 29, 30, 54, 58, 59, 60], "blank": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "sortabl": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "veri": [16, 17, 24, 25, 26, 28, 29, 30, 36, 54, 58, 59, 60], "broad": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "pep": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "440": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "www": [16, 17, 24, 25, 26, 28, 29, 30, 45, 58, 59, 60], "python": [16, 17, 24, 25, 26, 28, 29, 30, 33, 36, 54, 56, 58, 59, 60, 61, 63], "dev": [16, 17, 24, 25, 26, 28, 29, 30, 54, 58, 59, 60], "0440": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "_": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "routin": [16, 17, 24, 25, 26, 28, 29, 30, 33, 54, 58, 59, 60], "na": [16, 17, 24, 25, 26, 29, 30, 41, 59, 60], "connect": [16, 17, 24, 25, 26, 29, 30, 33, 44, 54, 59, 60], "charg": [16, 17, 24, 25, 26, 29, 30, 33, 41, 54, 59, 60, 61], "fragment": [16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 41, 54, 60], "while": [16, 17, 24, 25, 26, 29, 30, 42, 59, 60], "support": [16, 17, 24, 25, 26, 29, 30, 36, 54, 59, 60, 61, 63], "wide": [16, 17, 24, 25, 26, 29, 30, 59, 60], "o": [16, 17, 24, 25, 26, 29, 30, 32, 33, 54, 59, 60], "capabl": [16, 17, 24, 25, 26, 29, 30, 59, 60], "nmolecul": [16, 17, 24, 25, 26, 29, 30, 59, 60], "truncat": [16, 17, 24, 25, 26, 29, 30, 42, 59, 60], "8": [16, 17, 24, 25, 26, 29, 30, 37, 59, 60], "6": [16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 38, 41, 55, 59, 60, 62, 64], "place": [16, 17, 24, 25, 26, 29, 30, 40, 54, 59, 60], "respect": [16, 17, 24, 25, 26, 29, 30, 33, 36, 54, 59, 60], "assist": [16, 17, 24, 25, 26, 29, 30, 59, 60], "duplic": [16, 17, 24, 25, 26, 29, 30, 59, 60], "detect": [16, 17, 24, 25, 26, 29, 30, 32, 59, 60], "nnote": [16, 17, 24, 25, 26, 29, 30, 59, 60], "nall": [16, 17, 18, 24, 25, 26, 29, 30, 59, 60], "store": [16, 17, 18, 24, 25, 26, 29, 30, 54, 59, 60], "flat": [16, 17, 18, 24, 25, 26, 29, 30, 54, 59, 60], "must": [16, 17, 18, 24, 25, 26, 29, 30, 33, 38, 42, 45, 54, 59, 60], "reshap": [16, 17, 18, 24, 25, 26, 29, 30, 59, 60], "shape": [16, 17, 18, 24, 25, 26, 29, 30, 31, 54, 59, 60], "abbrevi": [16, 17, 18, 24, 25, 26, 29, 30, 59, 60], "follow": [16, 17, 18, 24, 25, 26, 29, 30, 33, 35, 36, 41, 57, 59, 60, 63], "calcinfo_natom": [16, 17, 18, 24, 25, 26, 29, 30, 31, 59, 60], "nfr": [16, 17, 24, 25, 26, 29, 30, 32, 33, 41, 59, 60], "vari": [16, 17, 24, 25, 26, 29, 30, 59, 60], "irregular": [16, 17, 24, 25, 26, 29, 30, 59, 60], "systemat": [16, 17, 24, 25, 26, 29, 30, 59, 60], "qcschema_molecul": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "indic": [16, 17, 23, 24, 25, 26, 29, 30, 32, 33, 41, 42, 43, 58, 59, 60], "speed": [16, 17, 24, 25, 26, 29, 30, 59, 60], "purpos": [16, 17, 24, 25, 26, 29, 30, 42, 45, 59, 60], "ha": [16, 17, 23, 24, 25, 26, 29, 30, 32, 36, 41, 54, 58, 59, 60, 63], "been": [16, 17, 23, 24, 25, 26, 29, 30, 54, 58, 59, 60], "previous": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "check": [16, 17, 24, 25, 26, 29, 30, 33, 38, 54, 58, 59, 60], "layout": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "non": [16, 17, 24, 25, 26, 29, 30, 32, 35, 36, 41, 54, 59, 60], "overlap": [16, 17, 24, 25, 26, 29, 30, 59, 60], "feasibl": [16, 17, 24, 25, 26, 29, 30, 59, 60], "complianc": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "most": [16, 17, 24, 25, 26, 29, 30, 33, 38, 48, 54, 59, 60, 62], "ever": [16, 17, 24, 25, 26, 29, 30, 59, 60], "constructor": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60, 61], "itself": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "trust": [16, 17, 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25, 26, 29, 30, 36, 42, 54, 58, 59, 60], "intend": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pure": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "user": [16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 36, 37, 38, 54, 55, 59, 60, 62, 63, 64], "consumpt": [16, 17, 24, 25, 26, 29, 30, 59, 60], "clariti": [16, 17, 24, 25, 26, 29, 30, 59, 60], "molecular_charg": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 41, 59, 60], "net": [16, 17, 24, 25, 26, 29, 30, 59, 60], "electrostat": [16, 17, 24, 25, 26, 29, 30, 59, 60], "molecular_multipl": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 41, 59, 60], "total": [16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 41, 59, 60], "infer": [16, 17, 24, 25, 26, 27, 29, 30, 54, 59, 60], "isotop": [16, 17, 24, 25, 26, 29, 30, 33, 37, 38, 48, 54, 59, 60, 62], "u": [16, 17, 24, 25, 26, 29, 30, 33, 38, 45, 48, 59, 60, 62], "assum": [16, 17, 24, 25, 26, 29, 30, 36, 42, 45, 59, 60], "realiti": [16, 17, 24, 25, 26, 29, 30, 59, 60], "everi": [16, 17, 24, 25, 26, 29, 30, 33, 54, 59, 60], 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"reorder": [16, 17, 24, 25, 26, 29, 30, 32, 42, 47, 59, 60], "minitem": [16, 17, 20, 24, 25, 26, 29, 30, 58, 59, 60], "maxitem": [16, 17, 24, 25, 26, 29, 30, 59, 60], "minimum": [16, 17, 20, 24, 25, 26, 29, 30, 54, 58, 59, 60], "maximum": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "5": [16, 17, 24, 25, 26, 29, 30, 33, 37, 41, 59, 60, 63], "group": [16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 54, 59, 60, 62], "outer": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "new": [16, 17, 24, 25, 26, 29, 30, 59, 60], "fragment_charg": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 41, 59, 60], "fragment_multipl": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 41, 59, 60], "inner": [16, 17, 24, 25, 26, 29, 30, 33, 59, 60], "compos": [16, 17, 19, 24, 25, 26, 29, 30, 33, 34, 41, 59, 60], "noncontigu": [16, 17, 24, 25, 26, 29, 30, 59, 60], "though": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "qm": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 40, 54, 59, 60], "bodi": [16, 17, 24, 25, 26, 29, 30, 59, 60], "energi": [16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 54, 56, 58, 59, 60, 63], "Will": [16, 17, 24, 25, 26, 29, 30, 59, 60], "fill": [16, 17, 24, 25, 26, 29, 30, 59, 60], "rule": [16, 17, 24, 25, 26, 29, 30, 41, 59, 60], "fix_com": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 59, 60], "com": [16, 17, 21, 23, 24, 25, 26, 29, 30, 39, 45, 54, 58, 59, 60], "f": [16, 17, 24, 25, 26, 29, 30, 59, 60], "disallow": [16, 17, 24, 25, 26, 29, 30, 33, 36, 59, 60], "process": [16, 17, 24, 25, 26, 29, 30, 36, 40, 54, 59, 60], "center": [16, 17, 20, 24, 25, 26, 29, 30, 33, 45, 54, 58, 59, 60, 61], "euclidean": [16, 17, 24, 25, 26, 29, 30, 59, 60], "differ": [16, 17, 24, 25, 26, 29, 30, 38, 54, 59, 60, 63], "sens": [16, 17, 24, 25, 26, 29, 30, 59, 60], "signal": [16, 17, 24, 25, 26, 29, 30, 59, 60], "deliber": [16, 17, 24, 25, 26, 29, 30, 59, 60], "part": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "spec": [16, 17, 24, 25, 26, 29, 30, 33, 36, 38, 39, 40, 59, 60], "wherea": [16, 17, 24, 25, 26, 29, 30, 59, 60], "happenst": [16, 17, 24, 25, 26, 29, 30, 59, 60], "adjust": [16, 17, 24, 25, 26, 29, 30, 59, 60], "guidanc": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "sensit": [16, 17, 24, 25, 26, 29, 30, 59, 60], "ordinari": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "efp": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 54, 59, 60], "present": [16, 17, 24, 25, 26, 29, 30, 33, 34, 38, 48, 54, 59, 60], "fix_orient": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 59, 60], "orient": [16, 17, 24, 25, 26, 29, 30, 33, 36, 42, 43, 54, 59, 60], "via": [16, 17, 24, 25, 26, 29, 30, 45, 59, 60, 63], "interti": [16, 17, 24, 25, 26, 29, 30, 59, 60], "tensor": [16, 17, 24, 25, 26, 29, 30, 59, 60], "frame": [16, 17, 24, 25, 26, 29, 30, 33, 59, 60], "vibrat": [16, 17, 24, 25, 26, 29, 30, 59, 60], "fix_symmetri": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 54, 59, 60], "symmetri": [16, 17, 24, 25, 26, 29, 30, 33, 36, 54, 59, 60], "maxim": [16, 17, 24, 25, 26, 29, 30, 33, 36, 59, 60], "point": [16, 17, 24, 25, 26, 29, 30, 33, 36, 38, 54, 59, 60], "treat": [16, 17, 24, 25, 26, 29, 30, 33, 36, 41, 59, 60], "about": [16, 17, 24, 25, 26, 29, 30, 48, 54, 59, 60], "were": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "uniqu": [16, 17, 18, 23, 24, 25, 26, 29, 30, 31, 54, 58, 59, 60], "exist": [16, 17, 24, 25, 26, 29, 30, 41, 54, 59, 60], "primarili": [16, 17, 24, 25, 26, 29, 30, 59, 60], "databas": [16, 17, 23, 24, 25, 26, 29, 30, 36, 54, 56, 58, 59, 60], "track": [16, 17, 24, 25, 26, 29, 30, 59, 60], "lookup": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "never": [16, 17, 24, 25, 26, 29, 30, 59, 60], "need": [16, 17, 24, 25, 26, 29, 30, 33, 54, 59, 60], "manual": [16, 17, 24, 25, 26, 29, 30, 59, 60], "hessian": [16, 17, 18, 22, 25, 26, 29, 30, 31, 54, 58, 60], "harmonictyp": [16, 17, 20, 25, 26, 29, 30, 58, 60], "angular": [16, 17, 20, 25, 26, 29, 30, 58, 60], "momentum": [16, 17, 20, 25, 26, 29, 30, 58, 60], "shell": [16, 17, 20, 25, 26, 29, 30, 41, 58, 60], "spheric": [16, 17, 20, 25, 26, 29, 30, 58, 60], "electronshel": [16, 17, 20, 25, 26, 29, 30, 58, 60], "electron": [16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 41, 58, 59, 60], "angular_momentum": [16, 17, 20, 25, 26, 29, 30, 58, 60], "uniqueitem": [16, 17, 20, 25, 26, 29, 30, 58, 60], "harmonic_typ": [16, 17, 20, 25, 26, 29, 30, 58, 60], "expon": [16, 17, 20, 25, 26, 29, 30, 58, 60], "contract": [16, 17, 20, 25, 26, 29, 30, 58, 60], "anyof": [16, 17, 20, 25, 26, 29, 30, 58, 60], "coeffici": [16, 17, 20, 25, 26, 29, 30, 58, 60], "individu": [16, 17, 20, 25, 26, 29, 30, 58, 60, 63], "segment": [16, 17, 20, 25, 26, 29, 30, 58, 60], "ecptyp": [16, 17, 20, 25, 26, 29, 30, 58, 60], "ecp": [16, 17, 20, 25, 26, 29, 30, 58, 60], "potenti": [16, 17, 20, 24, 25, 26, 29, 30, 33, 36, 38, 42, 58, 59, 60], "spinorbit": [16, 17, 20, 25, 26, 29, 30, 58, 60], "ecppotenti": [16, 17, 20, 25, 26, 29, 30, 58, 60], "ecp_typ": [16, 17, 20, 25, 26, 29, 30, 58, 60], "r_expon": [16, 17, 20, 25, 26, 29, 30, 58, 60], "r": [16, 17, 20, 25, 26, 29, 30, 45, 58, 60], "term": [16, 17, 20, 25, 26, 29, 30, 58, 60], "gaussian_expon": [16, 17, 20, 25, 26, 29, 30, 58, 60], "gaussian": [16, 17, 20, 25, 26, 29, 30, 58, 60], "basiscent": [16, 17, 20, 25, 26, 29, 30, 58, 60], "electron_shel": [16, 17, 20, 25, 26, 29, 30, 58, 60], "ecp_electron": [16, 17, 20, 25, 26, 29, 30, 58, 60], "replac": [16, 17, 20, 25, 26, 29, 30, 33, 54, 58, 60], "mcp": [16, 17, 20, 25, 26, 29, 30, 58, 60], "ecp_potenti": [16, 17, 20, 25, 26, 29, 30, 58, 60], "qcschema_basi": [16, 17, 20, 25, 26, 29, 30, 58, 60], "cc": [16, 17, 20, 25, 26, 29, 30, 58, 60], "pvdz": [16, 17, 20, 25, 26, 29, 30, 58, 60], "brief": [16, 17, 20, 25, 26, 29, 30, 58, 60], "center_data": [16, 17, 20, 25, 26, 29, 30, 54, 58, 60], "share": [16, 17, 20, 25, 26, 29, 30, 58, 60], "parent": [16, 17, 20, 25, 26, 29, 30, 58, 60], "atom_map": [16, 17, 20, 25, 26, 29, 30, 58, 60], "nbf": [16, 17, 20, 25, 26, 29, 30, 58, 60], "conveni": [16, 17, 20, 25, 26, 29, 30, 36, 54, 58, 60], "checksum": [16, 17, 20, 25, 26, 29, 30, 58, 60], "evalu": [16, 17, 25, 26, 29, 30, 60], "b3lyp": [16, 17, 25, 26, 29, 30, 60], "pbe": [16, 17, 25, 26, 29, 30, 60], "mm": [16, 17, 25, 26, 29, 30, 60], "forc": [16, 17, 25, 26, 29, 30, 40, 54, 60], "31g": [16, 17, 25, 26, 29, 30, 60], "mechan": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "typer": [16, 17, 25, 26, 29, 30, 60], "wavefunctionprotocolenum": [16, 17, 26, 29, 30, 60], "wavefunct": [16, 17, 26, 29, 30, 54, 60], "keep": [16, 17, 25, 26, 29, 30, 54, 60], "orbitals_and_eigenvalu": [16, 17, 26, 29, 30, 60], "occupations_and_eigenvalu": [16, 17, 26, 29, 30, 54, 60], "return_result": [16, 17, 18, 26, 29, 30, 31, 60], "errorcorrectionprotocol": [16, 17, 26, 29, 30, 60], "configur": [16, 17, 26, 29, 30, 60], "qcengin": [16, 17, 21, 23, 26, 29, 30, 54, 58, 60], "correct": [16, 17, 18, 26, 29, 30, 31, 54, 60], "nwarn": [16, 17, 26, 29, 30, 60], "These": [16, 17, 26, 29, 30, 54, 60, 61, 63], "experiment": [16, 17, 26, 29, 30, 54, 60, 63], "nwchem": [16, 17, 26, 29, 30, 40, 54, 56, 60], "task": [16, 17, 26, 29, 30, 60], "default_polici": [16, 17, 26, 29, 30, 60], "polici": [16, 17, 26, 29, 30, 60], "directli": [16, 17, 26, 29, 30, 56, 60], "nativefilesprotocolenum": [16, 17, 26, 29, 30, 60], "cm": [16, 17, 26, 29, 30, 54, 60], "stdout": [16, 17, 26, 29, 30, 54, 60], "primari": [16, 17, 26, 29, 30, 54, 60], "error_correct": [16, 17, 26, 29, 30, 60], "native_fil": [16, 17, 26, 29, 30, 54, 60], "constrainedstrvalu": [16, 17, 20, 24, 25, 26, 58, 59, 60], "execut": [17, 21, 23, 26, 29, 54, 58, 60], "qcschema_output": [17, 26, 29, 60], "schema_output": [17, 26, 29, 60], "nao": [17, 18, 26, 29, 60], "orbit": [17, 18, 26, 29, 31, 60], "calcinfo_nbasi": [17, 18, 26, 29, 31, 60], "nmo": [17, 18, 26, 29, 31, 60], "calcinfo_nmo": [17, 18, 26, 29, 31, 60], "matrix": [17, 24, 26, 29, 43, 45, 59, 60], "column": [17, 26, 29, 60, 62], "major": [17, 26, 29, 60], "presenc": [17, 26, 29, 60], "content": [17, 26, 29, 33, 36, 42, 45, 54, 60], "wavefunctionproperti": [17, 26, 29, 54, 60], "v": [17, 26, 29, 36, 41, 54, 60], "absenc": [17, 26, 29, 60], "null": [17, 26, 29, 60], "ness": [17, 26, 29, 60], "stderr": [17, 26, 29, 60], "dsl": [17, 26, 29, 40, 60], "success": [17, 23, 26, 29, 58, 60], "complet": [17, 21, 23, 24, 26, 29, 41, 42, 43, 58, 59, 60, 63], "unsuccess": [17, 21, 23, 26, 29, 58, 60], "calcinfo": [17, 18, 26, 29, 31, 60], "nbasi": [17, 18, 26, 29, 31, 60], "calcinfo_nalpha": [17, 18, 26, 29, 31, 60], "nalpha": [17, 18, 26, 29, 31, 60], "alpha": [17, 18, 26, 29, 31, 54, 60], "calcinfo_nbeta": [17, 18, 26, 29, 31, 60], "nbeta": [17, 18, 26, 29, 31, 60], "beta": [17, 18, 26, 29, 31, 60], "natom": [17, 18, 26, 29, 31, 45, 60], "nuclear_repulsion_energi": [17, 18, 24, 26, 29, 31, 54, 59, 60], "repuls": [17, 18, 24, 26, 29, 31, 59, 60], "return_energi": [17, 18, 26, 29, 31, 60], "ident": [17, 18, 24, 26, 29, 31, 36, 38, 42, 43, 59, 60], "return_gradi": [17, 18, 26, 29, 31, 60], "e_h": [17, 18, 26, 29, 31, 60], "return_hessian": [17, 18, 26, 29, 31, 60], "scf_one_electron_energi": [17, 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Installation": [[57, "test-the-installation"]], "Developing from Source": [[57, "developing-from-source"]], "Common": [[58, "common"]], "Creation": [[59, "creation"]], "Identifiers": [[59, "identifiers"]], "Molecular Hash": [[59, "molecular-hash"]], "Molecular Formula": [[59, "molecular-formula"]], "Fragments": [[59, "fragments"]], "Overview": [[61, "overview"]], "Basics": [[61, "basics"]], "Serialization": [[61, "serialization"]], "Periodic Table": [[62, "periodic-table"]], "Conversion Factors": [[63, "conversion-factors"]], "Quantities": [[63, "quantities"]], "NIST CODATA": [[63, "nist-codata"]], "van der Waals Radii": [[64, "van-der-waals-radii"]]}, "indexentries": {"module": [[0, "module-qcelemental"], [0, "module-qcelemental.models"], [0, "module-qcelemental.molparse"], [0, "module-qcelemental.molutil"], [0, "module-qcelemental.testing"]], "qcelemental": [[0, "module-qcelemental"]], "qcelemental.models": [[0, "module-qcelemental.models"]], "qcelemental.molparse": [[0, "module-qcelemental.molparse"]], "qcelemental.molutil": [[0, "module-qcelemental.molutil"]], "qcelemental.testing": [[0, "module-qcelemental.testing"]], "choiceserror": [[1, "qcelemental.ChoicesError"]], "covalentradii (class in qcelemental)": [[2, "qcelemental.CovalentRadii"]], "cr (qcelemental.covalentradii attribute)": [[2, "qcelemental.CovalentRadii.cr"]], "doi (qcelemental.covalentradii attribute)": [[2, "qcelemental.CovalentRadii.doi"]], "get() (qcelemental.covalentradii method)": [[2, "qcelemental.CovalentRadii.get"]], "name (qcelemental.covalentradii attribute)": [[2, "qcelemental.CovalentRadii.name"]], "native_units (qcelemental.covalentradii attribute)": [[2, "qcelemental.CovalentRadii.native_units"]], "string_representation() (qcelemental.covalentradii method)": [[2, "qcelemental.CovalentRadii.string_representation"]], "write_c_header() (qcelemental.covalentradii method)": [[2, "qcelemental.CovalentRadii.write_c_header"]], "year (qcelemental.covalentradii attribute)": [[2, "qcelemental.CovalentRadii.year"]], "dataunavailableerror": [[3, "qcelemental.DataUnavailableError"]], "comment (qcelemental.datum attribute)": [[4, "id0"], [4, "qcelemental.Datum.comment"]], "data (qcelemental.datum attribute)": [[4, "id1"], [4, "qcelemental.Datum.data"]], "dict() (qcelemental.datum method)": [[4, "qcelemental.Datum.dict"]], "doi (qcelemental.datum attribute)": [[4, "id2"], [4, "qcelemental.Datum.doi"]], "glossary (qcelemental.datum attribute)": [[4, "id3"], [4, "qcelemental.Datum.glossary"]], "label (qcelemental.datum attribute)": [[4, "id4"], [4, "qcelemental.Datum.label"]], "must_be_numerical() (qcelemental.datum class method)": [[4, "qcelemental.Datum.must_be_numerical"]], "numeric (qcelemental.datum attribute)": [[4, "id5"], [4, "qcelemental.Datum.numeric"]], "to_units() (qcelemental.datum method)": [[4, "qcelemental.Datum.to_units"]], "units (qcelemental.datum attribute)": [[4, "id6"], [4, "qcelemental.Datum.units"]], "moleculeformaterror": [[5, "qcelemental.MoleculeFormatError"]], "notanelementerror": [[6, "qcelemental.NotAnElementError"]], "physicalconstantscontext (class in qcelemental)": [[7, "qcelemental.PhysicalConstantsContext"]], "quantity() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.Quantity"]], "conversion_factor() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.conversion_factor"]], "doi (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.doi"]], "get() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.get"]], "name (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.name"]], "pc (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.pc"]], "raw_codata (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.raw_codata"]], "string_representation() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.string_representation"]], "ureg (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.ureg"]], "year (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.year"]], "validationerror": [[8, "qcelemental.ValidationError"]], "vanderwaalsradii (class in qcelemental)": [[9, "qcelemental.VanderWaalsRadii"]], "doi (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.doi"]], "get() (qcelemental.vanderwaalsradii method)": [[9, "qcelemental.VanderWaalsRadii.get"]], "name (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.name"]], "native_units (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.native_units"]], "string_representation() (qcelemental.vanderwaalsradii method)": [[9, "qcelemental.VanderWaalsRadii.string_representation"]], "vdwr (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.vdwr"]], "write_c_header() (qcelemental.vanderwaalsradii method)": [[9, "qcelemental.VanderWaalsRadii.write_c_header"]], "year (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.year"]], "compare() (in module qcelemental)": [[10, "qcelemental.compare"]], "compare_recursive() (in module qcelemental)": [[11, "qcelemental.compare_recursive"]], "compare_values() (in module qcelemental)": [[12, "qcelemental.compare_values"]], "constants (in module qcelemental)": [[13, "qcelemental.constants"]], "doi (in module qcelemental)": [[13, "qcelemental.doi"], [14, "qcelemental.doi"], [53, "qcelemental.doi"]], "name (in module qcelemental)": [[13, "qcelemental.name"], [14, "qcelemental.name"], [48, "qcelemental.name"], [53, "qcelemental.name"]], "pc (in module qcelemental)": [[13, "qcelemental.pc"]], "raw_codata (in module qcelemental)": [[13, "qcelemental.raw_codata"]], "year (in module qcelemental)": [[13, "qcelemental.year"], [14, "qcelemental.year"], [53, "qcelemental.year"]], "covalentradii (in module qcelemental)": [[14, "qcelemental.covalentradii"]], "cr (in module qcelemental)": [[14, "qcelemental.cr"]], "native_units (in module qcelemental)": [[14, "qcelemental.native_units"], [53, "qcelemental.native_units"]], "align_atoms() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_atoms"]], "align_coordinates() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_coordinates"]], "align_gradient() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_gradient"]], "align_hessian() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_hessian"]], "align_mini_system() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_mini_system"]], "align_system() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_system"]], "align_vector() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_vector"]], "align_vector_gradient() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_vector_gradient"]], "atommap (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.atommap"]], "mirror (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.mirror"]], "pretty_print() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.pretty_print"]], "rotation (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.rotation"]], "shift (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.shift"]], "driver (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.driver"]], "extras (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.extras"]], "id (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.id"]], "keywords (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.keywords"]], "model (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.model"]], "molecule (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.molecule"]], "protocols (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.protocols"]], "provenance (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.provenance"]], "schema_name (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.schema_name"]], "schema_version (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.schema_version"]], "error (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.error"]], "native_files (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.native_files"]], "properties (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.properties"]], "provenance (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.provenance"]], "return_result (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.return_result"]], "schema_name (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.schema_name"]], "stderr (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.stderr"]], "stdout (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.stdout"]], "success (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.success"]], "wavefunction (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.wavefunction"]], "calcinfo_nalpha (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nalpha"]], "calcinfo_natom (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_natom"]], "calcinfo_nbasis (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nbasis"]], "calcinfo_nbeta (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nbeta"]], "calcinfo_nmo (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nmo"]], "ccsd_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_correlation_energy"]], "ccsd_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_dipole_moment"]], "ccsd_doubles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_doubles_energy"]], "ccsd_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_iterations"]], "ccsd_opposite_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_opposite_spin_correlation_energy"]], "ccsd_prt_pr_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_prt_pr_correlation_energy"]], "ccsd_prt_pr_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_prt_pr_dipole_moment"]], "ccsd_prt_pr_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_prt_pr_total_energy"]], "ccsd_same_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_same_spin_correlation_energy"]], "ccsd_singles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_singles_energy"]], "ccsd_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_total_energy"]], "ccsdt_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_correlation_energy"]], "ccsdt_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_dipole_moment"]], "ccsdt_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_iterations"]], "ccsdt_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_total_energy"]], "ccsdtq_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_correlation_energy"]], "ccsdtq_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_dipole_moment"]], "ccsdtq_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_iterations"]], "ccsdtq_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_total_energy"]], "dict() (qcelemental.models.atomicresultproperties method)": [[18, "qcelemental.models.AtomicResultProperties.dict"]], "mp2_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_correlation_energy"]], "mp2_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_dipole_moment"]], "mp2_doubles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_doubles_energy"]], "mp2_opposite_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_opposite_spin_correlation_energy"]], "mp2_same_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_same_spin_correlation_energy"]], "mp2_singles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_singles_energy"]], "mp2_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_total_energy"]], "nuclear_repulsion_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.nuclear_repulsion_energy"]], "return_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.return_energy"]], "return_gradient (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.return_gradient"]], "return_hessian (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.return_hessian"]], "scf_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_dipole_moment"]], "scf_dispersion_correction_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_dispersion_correction_energy"]], "scf_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_iterations"]], "scf_one_electron_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_one_electron_energy"]], "scf_quadrupole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_quadrupole_moment"]], "scf_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_total_energy"]], "scf_total_gradient (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_total_gradient"]], "scf_total_hessian (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_total_hessian"]], "scf_two_electron_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_two_electron_energy"]], "scf_vv10_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_vv10_energy"]], "scf_xc_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_xc_energy"]], "atom_map (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.atom_map"]], "center_data (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.center_data"]], "description (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.description"]], "name (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.name"]], "nbf (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.nbf"]], "schema_name (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.schema_name"]], "schema_version (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.schema_version"]], "error_message (qcelemental.models.computeerror attribute)": [[21, "qcelemental.models.ComputeError.error_message"]], "error_type (qcelemental.models.computeerror attribute)": [[21, "qcelemental.models.ComputeError.error_type"]], "extras (qcelemental.models.computeerror attribute)": [[21, "qcelemental.models.ComputeError.extras"]], "driverenum (class in qcelemental.models)": [[22, "qcelemental.models.DriverEnum"]], "derivative_int() (qcelemental.models.driverenum method)": [[22, "qcelemental.models.DriverEnum.derivative_int"]], "energy (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.energy"]], "gradient (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.gradient"]], "hessian (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.hessian"]], "properties (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.properties"]], "error (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.error"]], "extras (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.extras"]], "id (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.id"]], "input_data (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.input_data"]], "success (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.success"]], "align() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.align"]], "atom_labels (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.atom_labels"]], "atom_labels_ (qcelemental.models.molecule attribute)": [[24, 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(qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fix_orientation"]], "fix_symmetry (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fix_symmetry"]], "fragment_charges (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.fragment_charges"]], "fragment_charges_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fragment_charges_"]], "fragment_multiplicities (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.fragment_multiplicities"]], "fragment_multiplicities_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fragment_multiplicities_"]], "fragments (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.fragments"]], "fragments_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fragments_"]], "from_data() (qcelemental.models.molecule class method)": [[24, "qcelemental.models.Molecule.from_data"]], "from_file() (qcelemental.models.molecule class method)": [[24, "qcelemental.models.Molecule.from_file"]], "geometry (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.geometry"]], "get_fragment() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.get_fragment"]], "get_hash() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.get_hash"]], "get_molecular_formula() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.get_molecular_formula"]], "hash_fields (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.hash_fields"]], "id (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.id"]], "identifiers (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.identifiers"]], "mass_numbers (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.mass_numbers"]], "mass_numbers_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.mass_numbers_"]], "masses (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.masses"]], "masses_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.masses_"]], "measure() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.measure"]], "molecular_charge (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.molecular_charge"]], "molecular_multiplicity (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.molecular_multiplicity"]], "name (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.name"]], "nelectrons() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.nelectrons"]], "nuclear_repulsion_energy() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.nuclear_repulsion_energy"]], "orient_molecule() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.orient_molecule"]], "pretty_print() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.pretty_print"]], "provenance (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.provenance"]], "real (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.real"]], "real_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.real_"]], "schema_name (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.schema_name"]], "schema_version (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.schema_version"]], "scramble() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.scramble"]], "show() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.show"]], "symbols (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.symbols"]], "to_file() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.to_file"]], "to_string() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.to_string"]], "validated (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.validated"]], "extras (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.extras"]], "hash_index (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.hash_index"]], "id (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.id"]], "initial_molecule (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.initial_molecule"]], "input_specification (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.input_specification"]], "keywords (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.keywords"]], "protocols (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.protocols"]], "provenance (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.provenance"]], "schema_name (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.schema_name"]], "schema_version (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.schema_version"]], "energies (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.energies"]], "error (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.error"]], "final_molecule (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.final_molecule"]], "provenance (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.provenance"]], "schema_name (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.schema_name"]], "stderr (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.stderr"]], "stdout (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.stdout"]], "success (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.success"]], "trajectory (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.trajectory"]], "compare() (qcelemental.models.protomodel method)": [[27, "qcelemental.models.ProtoModel.compare"]], "dict() (qcelemental.models.protomodel method)": [[27, "qcelemental.models.ProtoModel.dict"]], "json() (qcelemental.models.protomodel method)": [[27, "qcelemental.models.ProtoModel.json"]], "parse_file() (qcelemental.models.protomodel class method)": [[27, "qcelemental.models.ProtoModel.parse_file"]], "parse_raw() (qcelemental.models.protomodel class method)": [[27, "qcelemental.models.ProtoModel.parse_raw"]], "serialize() (qcelemental.models.protomodel method)": [[27, "qcelemental.models.ProtoModel.serialize"]], "creator (qcelemental.models.provenance attribute)": [[28, "qcelemental.models.Provenance.creator"]], "routine (qcelemental.models.provenance attribute)": [[28, "qcelemental.models.Provenance.routine"]], "version (qcelemental.models.provenance attribute)": [[28, "qcelemental.models.Provenance.version"]], "contiguize_from_fragment_pattern() (in module qcelemental.molparse)": [[32, "qcelemental.molparse.contiguize_from_fragment_pattern"]], "from_arrays() (in module qcelemental.molparse)": [[33, "qcelemental.molparse.from_arrays"]], "from_input_arrays() (in module qcelemental.molparse)": [[34, "qcelemental.molparse.from_input_arrays"]], "from_schema() (in module qcelemental.molparse)": [[35, "qcelemental.molparse.from_schema"]], "from_string() (in module qcelemental.molparse)": [[36, "qcelemental.molparse.from_string"]], "parse_nucleus_label() (in module qcelemental.molparse)": [[37, "qcelemental.molparse.parse_nucleus_label"]], "reconcile_nucleus() (in module qcelemental.molparse)": [[38, "qcelemental.molparse.reconcile_nucleus"]], "to_schema() (in module qcelemental.molparse)": [[39, "qcelemental.molparse.to_schema"]], "to_string() (in module qcelemental.molparse)": [[40, "qcelemental.molparse.to_string"]], "validate_and_fill_chgmult() (in module qcelemental.molparse)": [[41, "qcelemental.molparse.validate_and_fill_chgmult"]], "b787() (in module qcelemental.molutil)": [[42, "qcelemental.molutil.B787"]], "compute_scramble() (in module qcelemental.molutil)": [[43, "qcelemental.molutil.compute_scramble"]], "guess_connectivity() (in module qcelemental.molutil)": [[44, "qcelemental.molutil.guess_connectivity"]], "kabsch_align() (in module qcelemental.molutil)": [[45, "qcelemental.molutil.kabsch_align"]], "molecular_formula_from_symbols() (in module qcelemental.molutil)": [[46, "qcelemental.molutil.molecular_formula_from_symbols"]], "order_molecular_formula() (in module qcelemental.molutil)": [[47, "qcelemental.molutil.order_molecular_formula"]], "a (in module qcelemental)": [[48, "qcelemental.A"]], "e (in module qcelemental)": [[48, "qcelemental.E"]], "ea (in module qcelemental)": [[48, "qcelemental.EA"]], "z (in module qcelemental)": [[48, "qcelemental.Z"]], "mass (in module qcelemental)": [[48, "qcelemental.mass"]], "periodictable (in module qcelemental)": [[48, "qcelemental.periodictable"]], "compare() (in module qcelemental.testing)": [[49, "qcelemental.testing.compare"]], "compare_molrecs() (in module qcelemental.testing)": [[50, "qcelemental.testing.compare_molrecs"]], "compare_recursive() (in module qcelemental.testing)": [[51, "qcelemental.testing.compare_recursive"]], "compare_values() (in module qcelemental.testing)": [[52, "qcelemental.testing.compare_values"]], "vdwr (in module qcelemental)": [[53, "qcelemental.vdwr"]], "vdwradii (in module qcelemental)": [[53, "qcelemental.vdwradii"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api", "api/qcelemental.ChoicesError", "api/qcelemental.CovalentRadii", "api/qcelemental.DataUnavailableError", "api/qcelemental.Datum", "api/qcelemental.MoleculeFormatError", "api/qcelemental.NotAnElementError", "api/qcelemental.PhysicalConstantsContext", "api/qcelemental.ValidationError", "api/qcelemental.VanderWaalsRadii", "api/qcelemental.compare", "api/qcelemental.compare_recursive", "api/qcelemental.compare_values", "api/qcelemental.constants", "api/qcelemental.covalentradii", "api/qcelemental.models.AlignmentMill", "api/qcelemental.models.AtomicInput", "api/qcelemental.models.AtomicResult", "api/qcelemental.models.AtomicResultProperties", "api/qcelemental.models.AutodocBaseSettings", "api/qcelemental.models.BasisSet", "api/qcelemental.models.ComputeError", "api/qcelemental.models.DriverEnum", "api/qcelemental.models.FailedOperation", "api/qcelemental.models.Molecule", "api/qcelemental.models.OptimizationInput", "api/qcelemental.models.OptimizationResult", "api/qcelemental.models.ProtoModel", "api/qcelemental.models.Provenance", "api/qcelemental.models.Result", "api/qcelemental.models.ResultInput", "api/qcelemental.models.ResultProperties", "api/qcelemental.molparse.contiguize_from_fragment_pattern", "api/qcelemental.molparse.from_arrays", "api/qcelemental.molparse.from_input_arrays", "api/qcelemental.molparse.from_schema", "api/qcelemental.molparse.from_string", "api/qcelemental.molparse.parse_nucleus_label", "api/qcelemental.molparse.reconcile_nucleus", "api/qcelemental.molparse.to_schema", "api/qcelemental.molparse.to_string", "api/qcelemental.molparse.validate_and_fill_chgmult", "api/qcelemental.molutil.B787", "api/qcelemental.molutil.compute_scramble", "api/qcelemental.molutil.guess_connectivity", "api/qcelemental.molutil.kabsch_align", "api/qcelemental.molutil.molecular_formula_from_symbols", "api/qcelemental.molutil.order_molecular_formula", "api/qcelemental.periodictable", "api/qcelemental.testing.compare", "api/qcelemental.testing.compare_molrecs", "api/qcelemental.testing.compare_recursive", "api/qcelemental.testing.compare_values", "api/qcelemental.vdwradii", "changelog", "covalent_radii", "index", "install", "model_common", "model_molecule", "model_result", "models", "periodic_table", "physconst", "vanderwaals_radii"], "filenames": ["api.rst", "api/qcelemental.ChoicesError.rst", "api/qcelemental.CovalentRadii.rst", "api/qcelemental.DataUnavailableError.rst", "api/qcelemental.Datum.rst", "api/qcelemental.MoleculeFormatError.rst", "api/qcelemental.NotAnElementError.rst", "api/qcelemental.PhysicalConstantsContext.rst", "api/qcelemental.ValidationError.rst", "api/qcelemental.VanderWaalsRadii.rst", "api/qcelemental.compare.rst", "api/qcelemental.compare_recursive.rst", "api/qcelemental.compare_values.rst", "api/qcelemental.constants.rst", "api/qcelemental.covalentradii.rst", "api/qcelemental.models.AlignmentMill.rst", "api/qcelemental.models.AtomicInput.rst", "api/qcelemental.models.AtomicResult.rst", "api/qcelemental.models.AtomicResultProperties.rst", "api/qcelemental.models.AutodocBaseSettings.rst", "api/qcelemental.models.BasisSet.rst", "api/qcelemental.models.ComputeError.rst", "api/qcelemental.models.DriverEnum.rst", "api/qcelemental.models.FailedOperation.rst", "api/qcelemental.models.Molecule.rst", "api/qcelemental.models.OptimizationInput.rst", "api/qcelemental.models.OptimizationResult.rst", "api/qcelemental.models.ProtoModel.rst", "api/qcelemental.models.Provenance.rst", "api/qcelemental.models.Result.rst", "api/qcelemental.models.ResultInput.rst", "api/qcelemental.models.ResultProperties.rst", "api/qcelemental.molparse.contiguize_from_fragment_pattern.rst", "api/qcelemental.molparse.from_arrays.rst", "api/qcelemental.molparse.from_input_arrays.rst", "api/qcelemental.molparse.from_schema.rst", "api/qcelemental.molparse.from_string.rst", "api/qcelemental.molparse.parse_nucleus_label.rst", "api/qcelemental.molparse.reconcile_nucleus.rst", "api/qcelemental.molparse.to_schema.rst", "api/qcelemental.molparse.to_string.rst", "api/qcelemental.molparse.validate_and_fill_chgmult.rst", "api/qcelemental.molutil.B787.rst", "api/qcelemental.molutil.compute_scramble.rst", "api/qcelemental.molutil.guess_connectivity.rst", "api/qcelemental.molutil.kabsch_align.rst", "api/qcelemental.molutil.molecular_formula_from_symbols.rst", "api/qcelemental.molutil.order_molecular_formula.rst", "api/qcelemental.periodictable.rst", "api/qcelemental.testing.compare.rst", "api/qcelemental.testing.compare_molrecs.rst", "api/qcelemental.testing.compare_recursive.rst", "api/qcelemental.testing.compare_values.rst", "api/qcelemental.vdwradii.rst", "changelog.rst", "covalent_radii.rst", "index.rst", "install.rst", "model_common.rst", "model_molecule.rst", "model_result.rst", "models.rst", "periodic_table.rst", "physconst.rst", "vanderwaals_radii.rst"], "titles": ["QCElemental API", "ChoicesError", "CovalentRadii", "DataUnavailableError", "Datum", "MoleculeFormatError", "NotAnElementError", "PhysicalConstantsContext", "ValidationError", "VanderWaalsRadii", "compare", "compare_recursive", "compare_values", "constants", "covalentradii", "AlignmentMill", "AtomicInput", "AtomicResult", "AtomicResultProperties", "AutodocBaseSettings", "BasisSet", "ComputeError", "DriverEnum", "FailedOperation", "Molecule", "OptimizationInput", "OptimizationResult", "ProtoModel", "Provenance", "Result", "ResultInput", "ResultProperties", "contiguize_from_fragment_pattern", "from_arrays", "from_input_arrays", "from_schema", "from_string", "parse_nucleus_label", "reconcile_nucleus", "to_schema", "to_string", "validate_and_fill_chgmult", "B787", "compute_scramble", "guess_connectivity", "kabsch_align", "molecular_formula_from_symbols", "order_molecular_formula", "periodictable", "compare", "compare_molrecs", "compare_recursive", "compare_values", "vdwradii", "Changelog", "Covalent Radii", "QCElemental", "Install QCElemental", "Common", "Molecule", "AtomicResult", "Overview", "Periodic Table", "Physical Constants", "van der Waals Radii"], "terms": {"except": [0, 1, 2, 3, 5, 6, 8, 9, 17, 18, 21, 23, 26, 29, 31, 36, 55, 58, 60, 64], "choiceserror": [0, 36], "covalent_radii": [0, 14], "covalentradii": [0, 54, 55], "dataunavailableerror": [0, 2, 9, 55, 64], "datum": [0, 2, 7, 9, 13, 14, 53, 54, 55, 63, 64], "pydant": [0, 4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 54, 58, 59, 60, 61], "main": [0, 54], "basemodel": [0, 11, 27, 51, 54], "util": [0, 54], "represent": [0, 4, 7, 13, 16, 17, 18, 20, 24, 25, 26, 27, 29, 30, 35, 40, 54, 58, 59, 60, 61], "moleculeformaterror": [0, 36], "notanelementerror": [0, 2, 9, 38, 54, 55, 62, 64], "physical_const": [0, 7, 13, 63], "context": [0, 2, 7, 9, 13, 14, 53, 54], "physicalconstantscontext": [0, 13, 54, 63], "validationerror": [0, 32, 33, 37, 38, 41], "vanderwaals_radii": [0, 53], "vanderwaalsradii": [0, 53, 64], "align": [0, 15, 24, 42, 45, 54, 59], "alignmentmil": [0, 24, 42, 43, 59], "protomodel": [0, 11, 51, 54], "result": [0, 4, 16, 17, 24, 25, 26, 30, 31, 36, 54, 56, 59, 60], "atomicinput": [0, 17, 18, 26, 29, 30, 31, 54], "atomicresult": [0, 18, 26, 29, 31, 54, 56], "atomicresultproperti": [0, 17, 26, 29, 31, 54, 60], "autodocbaseset": [0, 54], "env_set": 0, "baseset": 0, "basi": [0, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 54, 58, 59, 60], "basisset": [0, 16, 17, 25, 26, 29, 30, 54, 60], "common_model": [0, 16, 17, 23, 24, 25, 26, 58, 59, 60], "computeerror": [0, 17, 23, 26, 29, 60], "driverenum": [0, 16, 17, 18, 25, 26, 29, 30, 31, 54, 60], "enum": [0, 16, 17, 20, 22, 25, 26, 29, 30, 58, 60], "failedoper": 0, "molecul": [0, 15, 16, 17, 20, 25, 26, 29, 30, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 50, 54, 58, 60, 61], "procedur": [0, 15, 23, 24, 25, 26, 42, 54, 58, 59], "optimizationinput": 0, "optimizationresult": [0, 54], "proven": [0, 16, 17, 24, 25, 26, 29, 30, 33, 54, 59, 60], "resultinput": [0, 54], "resultproperti": [0, 54], "qcelement": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 58, 59, 60, 61, 62, 63, 64], "msg": [1, 5, 8], "choic": [1, 24, 46, 47, 59], "none": [1, 2, 4, 9, 10, 11, 12, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 29, 30, 32, 33, 34, 36, 37, 38, 40, 41, 42, 44, 45, 48, 49, 50, 51, 52, 54, 55, 58, 59, 60, 62, 64], "sourc": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52, 54, 58, 59, 60], "error": [1, 3, 5, 6, 8, 10, 11, 12, 16, 17, 21, 23, 24, 26, 29, 30, 33, 34, 36, 49, 51, 52, 54, 58, 59, 60], "call": [1, 2, 5, 8, 9, 10, 11, 12, 36, 41, 49, 51, 52, 54, 55, 64], "problem": [1, 8], "syntax": [1, 8, 36], "input": [1, 8, 10, 11, 12, 16, 17, 23, 24, 25, 26, 29, 30, 32, 39, 40, 41, 49, 51, 52, 54, 56, 58, 59, 60], "file": [1, 2, 8, 9, 16, 17, 24, 26, 27, 29, 30, 33, 45, 54, 59, 60], "print": [1, 2, 7, 8, 9, 10, 12, 24, 32, 35, 38, 41, 42, 49, 52, 54, 55, 59, 63, 64], "messag": [1, 8, 10, 11, 12, 17, 21, 23, 26, 29, 49, 51, 52, 54, 58, 60], "standard": [1, 8, 16, 17, 20, 24, 25, 26, 29, 30, 36, 38, 54, 58, 59, 60, 61], "output": [1, 8, 16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "stream": [1, 8], "also": [1, 10, 11, 12, 16, 17, 24, 25, 26, 29, 30, 45, 48, 49, 51, 52, 54, 57, 59, 60, 61, 62], "attach": [1, 15, 36], "dictionari": [1, 4, 7, 11, 13, 16, 17, 18, 24, 25, 26, 27, 29, 30, 32, 33, 35, 36, 39, 40, 50, 51, 54, 59, 60, 61], "option": [1, 2, 4, 9, 10, 11, 12, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 29, 30, 32, 33, 36, 38, 39, 40, 41, 44, 45, 49, 50, 51, 52, 54, 55, 58, 59, 60, 62, 64], "proce": [1, 24, 32, 59], "class": [2, 7, 9, 16, 17, 19, 22, 23, 24, 25, 26, 29, 30, 36, 54, 58, 59, 60, 61, 63], "alvarez2008": [2, 14, 55], "base": [2, 7, 9, 16, 17, 19, 22, 24, 25, 26, 29, 30, 44, 54, 59, 60, 61, 63], "object": [2, 4, 7, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 48, 53, 54, 56, 58, 59, 60, 63], "coval": [2, 14, 44, 54, 56], "radii": [2, 9, 14, 44, 53, 54, 56], "set": [2, 7, 9, 11, 12, 13, 14, 16, 17, 19, 20, 23, 24, 25, 26, 27, 29, 30, 38, 41, 43, 51, 52, 53, 54, 58, 59, 60], "paramet": [2, 7, 9, 10, 11, 12, 13, 14, 15, 24, 27, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 59, 62, 63, 64], "str": [2, 4, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25, 26, 27, 28, 33, 36, 37, 38, 39, 40, 41, 42, 46, 47, 48, 49, 50, 51, 52, 53, 55, 58, 59, 60, 62, 63, 64], "origin": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 39, 43, 53, 59, 60, 63], "load": [2, 7, 9, 13, 14, 53, 54], "data": [2, 4, 7, 9, 11, 13, 14, 15, 16, 17, 20, 23, 24, 25, 26, 27, 29, 30, 48, 51, 53, 54, 55, 58, 59, 60, 62, 63, 64], "cr": [2, 14], "each": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 32, 33, 41, 43, 53, 54, 55, 59, 60, 63], "radiu": [2, 9, 14, 53, 55, 64], "i": [2, 4, 7, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 21, 23, 24, 25, 26, 27, 29, 30, 31, 33, 36, 37, 39, 40, 41, 42, 43, 45, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64], "an": [2, 7, 9, 13, 14, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 33, 35, 36, 39, 40, 41, 43, 53, 54, 55, 58, 59, 60, 62, 63, 64], "entri": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 53, 59, 60], "where": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 40, 53, 54, 59, 60], "kei": [2, 7, 9, 11, 13, 14, 16, 17, 24, 26, 29, 30, 33, 40, 51, 53, 54, 59, 60, 61], "fe": [2, 9, 14, 48, 53], "case": [2, 7, 9, 14, 16, 17, 24, 25, 26, 29, 30, 33, 38, 42, 53, 54, 59, 60, 63], "element": [2, 6, 9, 10, 12, 14, 15, 16, 17, 24, 25, 26, 29, 30, 33, 35, 36, 37, 38, 40, 42, 48, 49, 52, 53, 54, 55, 59, 60, 62, 64], "symbol": [2, 9, 14, 15, 16, 17, 24, 25, 26, 29, 30, 33, 38, 40, 42, 44, 46, 48, 53, 54, 59, 60, 61, 62], "gener": [2, 4, 9, 14, 16, 17, 18, 20, 23, 24, 25, 26, 27, 29, 30, 40, 41, 42, 43, 53, 54, 55, 58, 59, 60], "prefix": [2, 9, 14, 53], "label": [2, 4, 9, 10, 11, 12, 14, 15, 16, 17, 24, 25, 26, 29, 30, 33, 36, 37, 38, 40, 49, 50, 51, 52, 53, 54, 55, 59, 60, 64], "special": [2, 9, 10, 12, 14, 49, 52, 53, 54], "within": [2, 9, 11, 12, 14, 16, 17, 24, 25, 26, 28, 29, 30, 32, 51, 52, 53, 54, 55, 58, 59, 60, 61, 62, 64], "The": [2, 7, 9, 13, 14, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 44, 46, 47, 53, 54, 55, 57, 58, 59, 60, 61, 63, 64], "valu": [2, 4, 7, 9, 10, 11, 12, 13, 14, 16, 17, 19, 22, 24, 25, 26, 27, 29, 30, 33, 38, 40, 41, 44, 49, 51, 52, 53, 54, 55, 58, 59, 60, 63, 64], "lbl": [2, 7, 9, 13, 14, 53], "same": [2, 9, 10, 14, 16, 17, 18, 23, 24, 25, 26, 29, 30, 31, 32, 42, 45, 49, 53, 54, 58, 59, 60], "unit": [2, 4, 7, 9, 13, 14, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 34, 36, 39, 40, 42, 45, 53, 54, 55, 56, 59, 60, 63, 64], "decim": [2, 4, 7, 9, 13, 14, 16, 17, 24, 25, 26, 29, 30, 40, 48, 53, 54, 55, 59, 60, 62, 63, 64], "ani": [2, 4, 7, 11, 13, 14, 16, 17, 18, 19, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 36, 39, 40, 41, 51, 54, 56, 58, 59, 60, 63], "uncertainti": [2, 7, 9, 13, 14, 54, 55, 63, 64], "comment": [2, 4, 7, 13, 14, 16, 17, 24, 25, 26, 29, 30, 33, 36, 54, 59, 60, 63], "field": [2, 4, 7, 13, 14, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 36, 37, 39, 40, 42, 43, 54, 58, 59, 60, 61], "type": [2, 4, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 58, 59, 60, 62, 63, 64], "dict": [2, 4, 7, 9, 11, 13, 14, 16, 17, 18, 20, 21, 23, 24, 25, 27, 33, 34, 35, 36, 39, 40, 41, 51, 53, 54, 58, 59, 60, 61], "doi": [2, 4, 7, 9, 13, 14, 53, 54, 63], "current": [2, 7, 9, 13, 14, 16, 17, 24, 26, 27, 29, 30, 43, 53, 54, 55, 59, 60, 63, 64], "name": [2, 7, 9, 10, 11, 12, 13, 14, 16, 17, 18, 20, 24, 25, 26, 28, 29, 30, 33, 34, 36, 40, 48, 49, 51, 52, 53, 54, 55, 58, 59, 60, 62, 63, 64], "native_unit": [2, 9, 14, 53], "wa": [2, 7, 9, 13, 14, 17, 21, 23, 24, 26, 29, 53, 54, 58, 59, 60], "provid": [2, 7, 9, 14, 16, 17, 24, 25, 26, 27, 29, 30, 36, 38, 44, 53, 54, 59, 60, 61, 63], "year": [2, 7, 9, 13, 14, 53], "creat": [2, 7, 9, 13, 14, 16, 17, 24, 25, 26, 28, 29, 30, 53, 54, 55, 58, 59, 60, 63, 64], "int": [2, 7, 9, 10, 13, 14, 16, 18, 20, 24, 25, 32, 33, 35, 37, 38, 39, 40, 41, 42, 43, 44, 48, 49, 50, 53, 55, 58, 59, 60, 62, 64], "method": [2, 7, 9, 16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 54, 59, 60], "summari": [2, 7, 9, 22], "document": [2, 7, 9, 22, 54, 56, 63], "get": [2, 7, 9, 24, 33, 39, 54, 55, 56, 59, 62, 63, 64], "atom": [2, 3, 6, 9, 15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 32, 33, 36, 38, 40, 41, 42, 43, 44, 45, 48, 54, 55, 58, 59, 60, 62, 64], "return_tupl": [2, 7, 9, 55, 63, 64], "fals": [2, 4, 6, 7, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 49, 50, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "bohr": [2, 9, 24, 33, 36, 39, 40, 44, 54, 55, 56, 59, 64], "miss": [2, 9, 41, 54, 55, 64], "access": [2, 7, 9, 54, 55, 57, 61, 62, 63, 64], "speci": [2, 9, 55, 64], "union": [2, 7, 9, 10, 11, 12, 17, 24, 27, 32, 33, 36, 39, 40, 42, 43, 44, 49, 51, 52, 55, 59, 60, 62, 63, 64], "identifi": [2, 6, 9, 16, 17, 23, 24, 25, 26, 29, 30, 33, 36, 54, 55, 58, 60, 62, 64], "nuclid": [2, 6, 9, 38, 48, 55, 62, 64], "e": [2, 9, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26, 29, 30, 31, 33, 34, 37, 38, 40, 43, 44, 48, 54, 55, 58, 59, 60, 62, 64], "g": [2, 9, 15, 16, 17, 20, 21, 23, 24, 25, 26, 29, 30, 33, 34, 38, 40, 43, 44, 48, 54, 55, 58, 59, 60, 62, 64], "h": [2, 9, 17, 24, 26, 29, 41, 42, 55, 59, 60, 62, 64], "d": [2, 16, 17, 18, 24, 25, 26, 29, 30, 31, 42, 48, 54, 55, 59, 60, 62], "h2": [2, 55, 62], "he": [2, 38, 41, 54, 55, 59, 61, 62], "he4": [2, 33, 38, 55, 62], "In": [2, 9, 55, 56, 59, 63], "one": [2, 7, 9, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 45, 54, 55, 59, 60, 62, 63, 64], "recommend": [2, 45, 55], "howev": [2, 55], "certain": [2, 54, 55], "other": [2, 16, 17, 20, 24, 25, 26, 27, 29, 30, 36, 39, 41, 54, 55, 58, 59, 60, 61], "exact": [2, 7, 13, 50, 54, 55, 63], "mai": [2, 4, 11, 16, 17, 24, 25, 26, 29, 30, 33, 38, 39, 40, 42, 45, 51, 54, 55, 59, 60, 61], "avail": [2, 9, 16, 17, 20, 25, 26, 27, 29, 30, 54, 55, 56, 58, 59, 60, 61, 62, 63, 64], "c_sp3": [2, 55], "c_sp2": [2, 55], "c_sp": [2, 55], "mn_lowspin": [2, 55], "mn_highspin": [2, 55], "fe_lowspin": [2, 55], "fe_highspin": [2, 55], "co_lowspin": [2, 55], "co_highspin": [2, 55], "return": [2, 7, 9, 10, 11, 12, 15, 17, 18, 24, 26, 27, 29, 31, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52, 54, 55, 56, 58, 59, 60, 61, 62, 63, 64], "To": [2, 9, 24, 40, 55, 59, 61, 63, 64], "nativ": [2, 9, 17, 26, 29, 33, 54, 55, 60, 64], "angstrom": [2, 9, 24, 33, 34, 39, 40, 54, 55, 59, 61, 63, 64], "pass": [2, 4, 9, 10, 11, 12, 23, 24, 27, 33, 35, 40, 42, 49, 51, 52, 54, 55, 58, 59, 62, 64], "explicitli": [2, 9, 16, 17, 20, 24, 25, 26, 29, 30, 55, 58, 59, 60, 63, 64], "onli": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 36, 38, 41, 42, 45, 54, 55, 59, 60, 62, 63, 64], "relev": [2, 9, 36, 55, 64], "sinc": [2, 9, 29, 30, 31, 36, 54, 55, 64], "true": [2, 4, 7, 9, 10, 11, 12, 16, 17, 20, 24, 25, 26, 27, 29, 30, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 49, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "underli": [2, 9, 17, 18, 26, 29, 31, 55, 60, 64], "structur": [2, 9, 11, 15, 24, 51, 54, 55, 59, 61, 64], "float": [2, 4, 7, 9, 11, 12, 17, 18, 24, 26, 32, 33, 37, 38, 40, 41, 42, 43, 44, 45, 50, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "how": [2, 9, 16, 17, 24, 25, 26, 29, 30, 38, 43, 54, 55, 59, 60, 63, 64], "handl": [2, 9, 16, 17, 26, 29, 30, 40, 54, 55, 60, 64], "when": [2, 3, 5, 6, 7, 9, 10, 11, 12, 15, 16, 17, 18, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 38, 39, 40, 41, 42, 49, 51, 52, 54, 55, 58, 59, 60, 63, 64], "valid": [2, 3, 4, 9, 15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 33, 35, 36, 46, 47, 54, 55, 58, 59, 60, 61, 63, 64], "outsid": [2, 9, 33, 35, 41, 54, 55, 64], "rang": [2, 9, 33, 35, 41, 54, 55, 64], "rais": [2, 9, 10, 12, 24, 32, 33, 36, 37, 38, 41, 49, 52, 54, 55, 59, 62, 64], "so": [2, 9, 11, 12, 24, 33, 40, 41, 42, 43, 51, 52, 54, 55, 59, 62, 63, 64], "suppli": [2, 9, 24, 27, 55, 59, 64], "more": [2, 9, 16, 17, 23, 24, 25, 26, 29, 30, 42, 54, 55, 58, 59, 60, 64], "compact": [2, 9, 55, 64], "assur": [2, 9, 55, 64], "work": [2, 9, 41, 54, 55, 64], "over": [2, 9, 24, 41, 55, 59, 63, 64], "all": [2, 7, 9, 16, 17, 18, 20, 23, 24, 25, 26, 29, 30, 33, 38, 39, 41, 54, 55, 58, 59, 60, 61, 62, 63, 64], "period": [2, 9, 38, 48, 54, 55, 64], "tabl": [2, 9, 38, 48, 54, 55, 64], "than": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 45, 54, 55, 59, 60, 64], "equival": [2, 9, 55, 61, 64], "try": [2, 9, 55, 64], "rad": [2, 9, 55, 64], "qcel": [2, 9, 54, 55, 56, 59, 61, 62, 63, 64], "4": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 37, 38, 41, 55, 59, 60, 63, 64], "0": [2, 7, 9, 15, 16, 17, 20, 24, 25, 26, 29, 30, 31, 32, 33, 34, 37, 38, 41, 42, 43, 48, 55, 58, 59, 60, 61, 62, 63, 64], "bool": [2, 4, 7, 9, 10, 11, 12, 15, 17, 23, 24, 26, 27, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 49, 50, 51, 52, 55, 58, 59, 60, 62, 63, 64], "see": [2, 7, 9, 10, 11, 12, 16, 17, 23, 24, 25, 26, 29, 30, 33, 36, 40, 42, 49, 51, 52, 54, 55, 58, 59, 60, 62, 63, 64], "below": [2, 7, 9, 10, 11, 12, 33, 36, 41, 49, 51, 52, 55, 59, 61, 63, 64], "If": [2, 9, 16, 17, 24, 25, 26, 27, 29, 30, 32, 33, 36, 37, 38, 42, 43, 54, 55, 57, 59, 60, 62, 64], "multipl": [2, 9, 16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 41, 54, 55, 59, 60, 61, 64], "defin": [2, 9, 15, 16, 17, 24, 25, 26, 29, 30, 36, 54, 55, 59, 60, 64], "largest": [2, 9, 55, 64], "descript": [2, 4, 7, 9, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 28, 29, 30, 31, 54, 55, 56, 58, 59, 60, 63, 64], "preserv": [2, 9, 24, 54, 55, 59, 62, 64], "signific": [2, 9, 55, 62, 64], "figur": [2, 9, 55, 62, 64], "cannot": [2, 9, 55, 62, 63, 64], "resolv": [2, 9, 54, 55, 62, 64], "which": [2, 4, 9, 10, 11, 12, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 29, 30, 32, 33, 36, 38, 39, 40, 42, 43, 45, 49, 51, 52, 54, 55, 58, 59, 60, 61, 64], "string_represent": [2, 7, 9, 55, 63, 64], "write_c_head": [2, 9], "filenam": [2, 9, 24, 59], "covrad": 2, "2": [2, 9, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 39, 41, 43, 44, 59, 60, 62, 63], "write": [2, 9, 24, 39, 40, 54, 59], "c": [2, 9, 24, 42, 44, 45, 54, 55, 57, 59, 62, 64], "header": [2, 9, 54], "arrai": [2, 9, 10, 12, 15, 16, 17, 18, 20, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 41, 42, 43, 45, 49, 52, 54, 58, 59, 60, 61, 63], "note": [2, 4, 9, 10, 11, 12, 24, 36, 38, 40, 41, 45, 49, 51, 52, 54, 59, 61], "chang": [2, 9, 11, 15, 24, 33, 42, 43, 51, 55, 59, 63, 64], "thi": [2, 9, 16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 33, 36, 40, 41, 54, 57, 58, 59, 60, 62], "won": [2, 9, 41, 54], "t": [2, 3, 6, 9, 16, 17, 18, 24, 25, 26, 29, 30, 31, 38, 40, 41, 45, 48, 54, 59, 60], "guard": [2, 9], "order": [2, 9, 16, 17, 24, 25, 26, 29, 30, 32, 45, 46, 47, 54, 59, 60], "number": [2, 9, 15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 33, 36, 38, 40, 43, 48, 54, 58, 59, 60, 62], "index": [2, 9, 16, 17, 24, 25, 26, 29, 30, 32, 33, 59, 60, 62], "span": [2, 9], "us": [2, 9, 10, 12, 16, 17, 19, 20, 24, 25, 26, 29, 30, 31, 33, 39, 40, 42, 45, 49, 52, 54, 56, 57, 58, 59, 60, 61, 63], "anywher": [2, 9], "dataset": 3, "incomplet": [3, 33], "otherwis": [3, 10, 11, 12, 16, 17, 24, 25, 26, 28, 29, 30, 49, 51, 52, 54, 58, 59, 60], "queri": [3, 61, 63], "can": [3, 6, 15, 16, 17, 21, 23, 24, 25, 26, 29, 30, 38, 41, 45, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64], "fulfil": [3, 41], "model": [4, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 40, 54, 56, 58, 59, 60, 61], "facilit": [4, 15], "storag": [4, 16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "quantum": [4, 16, 17, 18, 20, 25, 26, 29, 30, 36, 56, 58, 59, 60], "chemic": [4, 16, 17, 24, 25, 26, 29, 30, 46, 48, 59, 60], "them": [4, 16, 17, 24, 25, 26, 29, 30, 33, 34, 59, 60], "basic": 4, "metadata": [4, 54], "offici": 4, "often": [4, 17, 21, 23, 26, 29, 58, 60, 63], "qcvar": 4, "contain": [4, 5, 11, 16, 17, 21, 23, 24, 25, 26, 29, 30, 36, 40, 41, 51, 54, 55, 56, 58, 59, 60, 63, 64], "space": [4, 16, 17, 24, 25, 26, 29, 30, 59, 60], "ascii": 4, "latex": 4, "like": [4, 10, 12, 16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 40, 49, 52, 54, 55, 59, 60, 61, 63, 64], "without": [4, 11, 16, 17, 18, 25, 26, 29, 30, 31, 42, 51, 54, 60], "squar": 4, "bracket": 4, "numpi": [4, 10, 12, 33, 49, 52, 54, 63], "ndarrai": [4, 10, 12, 24, 32, 33, 39, 41, 42, 43, 44, 45, 49, 52, 54, 59], "addit": [4, 16, 17, 21, 23, 24, 25, 26, 27, 29, 30, 32, 33, 40, 41, 54, 56, 58, 59, 60, 63], "literatur": 4, "citat": 4, "definit": [4, 16, 17, 20, 23, 24, 25, 26, 29, 30, 45, 58, 59, 60], "link": [4, 23, 54, 58], "glossari": [4, 54, 63], "extend": [4, 33, 54], "numer": [4, 54], "whether": [4, 10, 11, 12, 16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 38, 40, 42, 43, 49, 51, 52, 54, 59, 60, 62], "disabl": [4, 54], "np": [4, 10, 12, 41, 43, 49, 52, 63], "show": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 42, 54, 58, 59, 60, 63], "json": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 39, 40, 54, 58, 59, 60, 61], "schema": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 35, 39, 54, 58, 59, 60], "titl": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 58, 59, 60], "n": [4, 16, 17, 18, 19, 24, 25, 26, 29, 30, 31, 41, 59, 60], "nattribut": 4, "nlabel": 4, "nunit": 4, "ndata": [4, 16, 17, 24, 25, 26, 29, 30, 59, 60], "ncomment": 4, "ndoi": 4, "nglossari": 4, "nnumer": 4, "properti": [4, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 54, 58, 59, 60], "boolean": [4, 10, 15, 16, 17, 23, 24, 25, 26, 29, 30, 49, 54, 58, 59, 60], "string": [4, 7, 10, 13, 16, 17, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 33, 36, 37, 39, 40, 42, 49, 54, 58, 59, 60, 63], "default": [4, 10, 11, 12, 15, 16, 17, 20, 23, 24, 25, 26, 27, 28, 29, 30, 33, 36, 38, 41, 43, 44, 45, 49, 51, 52, 54, 58, 59, 60, 63], "requir": [4, 16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 33, 41, 54, 58, 59, 60], "additionalproperti": [4, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 58, 59, 60], "must_be_numer": 4, "arg": [4, 18, 24, 54, 59, 60], "kwarg": [4, 18, 24, 27, 32, 59, 60, 61], "specifi": [4, 16, 17, 18, 24, 25, 26, 27, 29, 30, 36, 40, 41, 43, 54, 59, 60], "includ": [4, 17, 18, 24, 26, 27, 29, 31, 33, 38, 48, 54, 59, 60, 62], "exclud": [4, 18, 24, 27, 59, 60], "to_unit": [4, 54], "molpars": [5, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 54, 56], "from_str": [5, 54, 56], "unpars": 5, "line": [5, 36, 54], "strict": [6, 36, 54, 62], "codata2014": [7, 13, 63], "codata": [7, 13, 54, 56], "physic": [7, 13, 16, 17, 24, 25, 26, 29, 30, 41, 54, 59, 60], "constant": [7, 36, 54], "from": [7, 13, 16, 17, 18, 21, 23, 24, 25, 26, 27, 29, 30, 31, 33, 34, 35, 36, 38, 39, 40, 41, 42, 48, 54, 56, 58, 59, 60, 63], "nist": [7, 13, 48, 54, 56], "codata2018": [7, 13, 54], "pc": [7, 13], "lowercas": [7, 13, 16, 17, 24, 25, 26, 29, 30, 33, 59, 60], "alia": [7, 13, 56], "raw_codata": [7, 13], "A": [7, 13, 16, 17, 20, 23, 24, 25, 26, 27, 29, 30, 33, 36, 37, 38, 40, 41, 42, 45, 47, 48, 54, 56, 58, 59, 60, 61, 62], "raw": [7, 13, 27, 61], "attribut": [7, 15, 16, 17, 18, 22, 24, 25, 26, 29, 30, 54, 59, 60, 61], "ureg": [7, 63], "intern": [7, 24, 36, 39, 54, 59, 61], "pint": [7, 54, 56, 63], "registri": [7, 54], "unitregistri": 7, "quantiti": [7, 17, 26, 29, 32, 38, 42, 56, 60, 62], "conversion_factor": [7, 54, 56, 63], "base_unit": [7, 63], "conv_unit": [7, 63], "convers": [7, 16, 17, 24, 25, 26, 29, 30, 33, 54, 56, 59, 60], "factor": [7, 19, 44, 56], "anoth": [7, 63], "convert": [7, 54, 62, 63], "exampl": [7, 24, 33, 37, 38, 40, 41, 54, 59, 62, 63], "meter": [7, 63], "picomet": [7, 63], "1e": [7, 11, 12, 50, 51, 52, 63], "12": [7, 19, 24, 29, 30, 31, 40, 59, 62, 63], "feet": [7, 63], "30479999999999996": [7, 63], "10": [7, 41, 56, 63], "3": [7, 15, 16, 17, 18, 24, 25, 26, 29, 30, 31, 32, 33, 41, 42, 43, 45, 56, 59, 60, 63, 64], "0479999999999996": [7, 63], "request": [7, 17, 18, 26, 27, 29, 31, 40, 43, 60, 63], "insensit": [7, 63], "mantina2009": [9, 53, 64], "van": [9, 53, 54, 56], "der": [9, 53, 54, 56], "waal": [9, 53, 54, 56], "vdwr": [9, 53], "al": [9, 64], "vdwradii": [9, 54, 64], "vdwrad": 9, "expect": [10, 11, 12, 24, 41, 42, 49, 50, 51, 52, 54, 59], "comput": [10, 11, 12, 16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 42, 45, 49, 50, 51, 52, 54, 58, 59, 60], "equal_phas": [10, 11, 12, 49, 51, 52, 54], "quiet": [10, 11, 12, 49, 51, 52], "return_messag": [10, 11, 12, 49, 50, 51, 52], "return_handl": [10, 11, 12, 49, 50, 51, 52, 54], "two": [10, 12, 17, 18, 26, 29, 31, 49, 52, 60], "integ": [10, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 49, 58, 59, 60], "ar": [10, 11, 12, 15, 16, 17, 18, 24, 25, 26, 27, 29, 30, 33, 36, 40, 41, 42, 45, 46, 47, 49, 51, 52, 54, 55, 56, 57, 59, 60, 61, 62, 63, 64], "wise": [10, 12, 49, 52], "equal": [10, 11, 12, 27, 49, 51, 52], "list": [10, 11, 12, 15, 16, 17, 20, 24, 25, 26, 29, 30, 32, 33, 40, 41, 43, 44, 46, 48, 49, 51, 52, 54, 58, 59, 60, 61], "refer": [10, 11, 12, 42, 45, 49, 51, 52, 54, 56], "against": [10, 11, 12, 49, 51, 52, 54], "function": [10, 11, 12, 15, 16, 17, 18, 20, 24, 25, 26, 27, 28, 29, 30, 31, 33, 36, 41, 49, 50, 51, 52, 54, 58, 59, 60, 61], "its": [10, 11, 12, 15, 16, 17, 24, 25, 26, 29, 30, 33, 49, 51, 52, 54, 57, 59, 60], "opposit": [10, 11, 12, 17, 18, 24, 26, 29, 31, 49, 51, 52, 59, 60], "log": [10, 11, 12, 17, 26, 29, 49, 51, 52, 54, 60], "tupl": [10, 11, 12, 16, 17, 24, 25, 26, 29, 30, 33, 36, 40, 44, 49, 51, 52, 59, 60], "callabl": [10, 11, 12, 49, 50, 51, 52], "control": [10, 12, 49, 52, 54], "intercept": [10, 12, 49, 52], "interfac": [10, 12, 49, 52], "test": [10, 12, 24, 36, 42, 49, 50, 51, 52, 54, 59], "system": [10, 12, 15, 16, 17, 24, 25, 26, 29, 30, 33, 41, 42, 49, 52, 54, 59, 60], "allclos": [10, 11, 12, 49, 51, 52], "akin": [10, 12, 49, 52], "array_equ": [10, 49], "For": [10, 12, 15, 16, 17, 25, 26, 29, 30, 33, 40, 48, 49, 52, 54, 60, 62], "scalar": [10, 12, 16, 17, 20, 25, 26, 29, 30, 49, 52, 54, 58, 60], "exactli": [10, 16, 17, 24, 25, 26, 29, 30, 49, 59, 60], "arbitrari": [10, 12, 16, 17, 24, 25, 26, 29, 30, 49, 52, 56, 59, 60, 63], "dimens": [10, 12, 16, 17, 18, 24, 25, 26, 29, 30, 43, 49, 52, 54, 59, 60], "castabl": [10, 12, 49, 52], "uniform": [10, 12, 49, 52, 54], "mix": [10, 12, 33, 49, 52, 54], "compare_recurs": [10, 12, 24, 27, 49, 52, 54, 59], "atol": [11, 12, 50, 51, 52, 54], "06": [11, 12, 50, 51, 52], "rtol": [11, 12, 50, 51, 52], "16": [11, 12, 50, 51, 52], "forgiv": [11, 50, 51, 54], "recurs": [11, 24, 27, 51, 54, 59], "compar": [11, 12, 24, 27, 50, 51, 52, 54, 59], "nest": [11, 51, 54], "depth": [11, 51, 56], "should": [11, 16, 17, 23, 24, 25, 26, 28, 29, 30, 33, 36, 41, 51, 54, 58, 59, 60], "plain": [11, 51], "old": [11, 51, 54], "absolut": [11, 12, 51, 52], "toler": [11, 12, 24, 51, 52, 54, 59], "formula": [11, 12, 16, 17, 24, 25, 26, 29, 30, 36, 46, 47, 51, 52, 54, 60], "rel": [11, 12, 51, 52, 54], "By": [11, 12, 24, 51, 52, 59], "zero": [11, 12, 16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 51, 52, 59, 60], "domin": [11, 12, 38, 51, 52], "top": [11, 51, 54, 55, 62, 63, 64], "level": [11, 24, 51, 54, 55, 59, 62, 63, 64], "between": [11, 24, 42, 45, 51, 54, 59, 62], "trigger": [11, 51], "failur": [11, 23, 51, 58], "equal_nan": [12, 52], "passnon": [12, 52], "isclos": [12, 52], "nan": [12, 52, 54], "": [12, 16, 17, 24, 25, 26, 29, 30, 33, 35, 40, 52, 54, 56, 59, 60], "both": [12, 24, 41, 48, 52, 54, 59], "match": [12, 16, 17, 24, 25, 26, 27, 29, 30, 36, 37, 41, 42, 45, 52, 54, 56, 59, 60], "psi4": [12, 24, 35, 36, 39, 40, 52, 54, 56, 59], "behaviour": [12, 52], "measur": [12, 24, 45, 52, 54, 59], "applic": [15, 54], "simpl": [15, 42], "transform": [15, 24, 42, 59], "oper": [15, 23, 54, 58, 61], "shift": [15, 24, 42, 43, 59], "rotat": [15, 16, 17, 24, 25, 26, 29, 30, 33, 36, 42, 43, 45, 54, 59, 60], "atommap": [15, 24, 42, 43, 59], "mirror": [15, 24, 42, 43, 54, 59], "recip": [15, 54], "describ": [15, 33, 54], "cartesian": [15, 16, 17, 20, 24, 25, 26, 29, 30, 32, 33, 36, 58, 59, 60], "molecular": [15, 16, 17, 18, 24, 25, 26, 29, 30, 31, 32, 41, 44, 45, 46, 47, 54, 60], "coordin": [15, 16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 40, 54, 59, 60], "geometri": [15, 16, 17, 24, 25, 26, 29, 30, 36, 42, 44, 45, 54, 56, 59, 60, 61], "gradient": [15, 16, 17, 18, 22, 24, 25, 26, 29, 30, 31, 54, 58, 59, 60], "etc": [15, 16, 17, 23, 24, 25, 26, 29, 30, 43, 54, 58, 59, 60], "alignmentrecip": 15, "activ": [15, 59], "substant": 15, "ndefin": 15, "nboolean": 15, "ndescrib": 15, "ntransform": 15, "nalignmentrecip": 15, "nthen": 15, "translat": [15, 16, 17, 24, 25, 26, 29, 30, 33, 36, 39, 40, 43, 45, 54, 56, 59, 60], "item": [15, 16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 42, 45, 58, 59, 60, 61], "exchang": [15, 17, 26, 29, 54, 60], "map": [15, 16, 17, 20, 24, 25, 26, 29, 30, 42, 43, 58, 59, 60], "nat": [15, 16, 17, 24, 25, 26, 29, 30, 32, 33, 41, 42, 43, 45, 59, 60], "multipleof": [15, 16, 17, 24, 25, 26, 29, 30, 59, 60], "1": [15, 16, 17, 20, 24, 25, 26, 29, 30, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 50, 55, 56, 58, 59, 60, 61, 62, 63], "do": [15, 19, 33, 35, 36, 45, 54], "invert": [15, 16, 17, 24, 25, 26, 29, 30, 59, 60], "_must_be_3": 15, "_must_be_33": 15, "constraint": [15, 16, 17, 18, 20, 24, 25, 26, 36, 41, 54, 58, 59, 60], "align_atom": 15, "ats": 15, "suitabl": [15, 42, 54], "mass": [15, 16, 17, 24, 25, 26, 29, 30, 33, 34, 35, 36, 37, 38, 39, 40, 42, 45, 48, 54, 59, 60, 62, 63], "z": [15, 17, 18, 26, 29, 31, 36, 37, 38, 41, 48, 59, 60, 61, 62], "align_coordin": 15, "geom": [15, 32, 33, 34, 36, 39], "revers": [15, 24, 59], "displac": [15, 54], "align_gradi": 15, "grad": 15, "vector": [15, 24, 43, 45, 54, 59], "align_hessian": 15, "hess": 15, "align_mini_system": 15, "uniq": 15, "appli": [15, 32, 45], "align_system": 15, "elem": [15, 33, 34, 36, 39, 40], "elez": [15, 33, 34, 36, 39, 40], "align_vector": 15, "vec": 15, "align_vector_gradi": 15, "mu_deriv": 15, "nuclear": [15, 17, 18, 24, 26, 29, 31, 33, 41, 48, 59, 60], "compon": [15, 16, 17, 18, 20, 25, 26, 29, 30, 31, 54, 58, 60], "dipol": [15, 17, 18, 26, 29, 31, 60], "deriv": [15, 41, 54], "pretty_print": [15, 24, 59], "molssi": [16, 17, 18, 21, 23, 26, 29, 36, 39, 54, 56, 58, 59, 60, 61], "chemistri": [16, 17, 18, 20, 25, 26, 29, 30, 56, 58, 59, 60], "id": [16, 17, 23, 24, 25, 26, 29, 30, 58, 59, 60, 61], "schema_nam": [16, 17, 20, 24, 25, 26, 29, 30, 39, 54, 58, 59, 60], "qcschema": [16, 17, 18, 20, 24, 25, 26, 29, 30, 39, 40, 54, 56, 58, 59, 60, 61], "specif": [16, 17, 20, 23, 24, 25, 26, 29, 30, 36, 41, 54, 55, 56, 58, 59, 60, 63, 64], "conform": [16, 17, 20, 24, 25, 26, 29, 30, 54, 58, 59, 60], "fix": [16, 17, 20, 24, 25, 26, 29, 30, 36, 58, 59, 60], "qcschema_input": [16, 25, 26, 30, 60], "pattern": [16, 17, 20, 24, 25, 26, 29, 30, 36, 54, 58, 59, 60], "qc_": [16, 17, 26, 29, 30, 60], "schema_input": [16, 30, 60], "schema_vers": [16, 17, 20, 24, 25, 26, 29, 30, 54, 58, 59, 60], "version": [16, 17, 20, 24, 25, 26, 28, 29, 30, 31, 33, 39, 54, 55, 58, 59, 60, 63, 64], "attr": [16, 17, 18, 20, 24, 25, 26, 29, 30, 31, 58, 59, 60], "allof": [16, 17, 20, 23, 24, 25, 26, 29, 30, 58, 59, 60], "ref": [16, 17, 20, 23, 24, 25, 26, 29, 30, 42, 58, 59, 60], "driver": [16, 17, 18, 22, 25, 26, 29, 30, 31, 58, 60], "allow": [16, 17, 19, 22, 23, 24, 25, 26, 29, 30, 33, 35, 36, 39, 41, 42, 54, 58, 59, 60, 62], "scienc": [16, 17, 25, 26, 29, 30, 60], "run": [16, 17, 23, 24, 25, 26, 29, 30, 42, 54, 57, 58, 59, 60], "keyword": [16, 17, 24, 25, 26, 29, 30, 40, 54, 59, 60], "program": [16, 17, 21, 23, 24, 25, 26, 28, 29, 30, 33, 40, 54, 56, 58, 59, 60], "protocol": [16, 17, 25, 26, 29, 30, 54, 60], "regard": [16, 17, 25, 26, 29, 30, 60], "manipul": [16, 17, 24, 25, 26, 29, 30, 41, 59, 60, 63], "atomicresultprotocol": [16, 17, 26, 29, 30, 60], "extra": [16, 17, 21, 23, 24, 25, 26, 29, 30, 54, 58, 59, 60, 61], "inform": [16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 33, 36, 38, 41, 54, 55, 58, 59, 60, 62, 64], "bundl": [16, 17, 21, 23, 24, 25, 26, 29, 30, 58, 59, 60], "develop": [16, 17, 24, 25, 26, 29, 30, 54, 56, 59, 60], "scratch": [16, 17, 24, 25, 26, 29, 30, 59, 60], "http": [16, 17, 20, 21, 23, 24, 25, 26, 28, 29, 30, 39, 45, 54, 58, 59, 60], "org": [16, 17, 20, 24, 25, 26, 28, 29, 30, 45, 58, 59, 60], "draft": [16, 17, 20, 24, 25, 26, 28, 29, 30, 58, 59, 60], "04": [16, 17, 20, 24, 25, 26, 28, 29, 30, 58, 59, 60], "canon": [16, 17, 24, 25, 26, 29, 30, 59, 60], "molecule_hash": [16, 17, 24, 25, 26, 29, 30, 59, 60], "hash": [16, 17, 24, 25, 26, 29, 30, 42, 54, 60], "molecular_formula": [16, 17, 24, 25, 26, 29, 30, 59, 60], "smile": [16, 17, 24, 25, 26, 29, 30, 59, 60], "inchi": [16, 17, 24, 25, 26, 29, 30, 59, 60], "inchikei": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_explicit_hydrogen_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "explicit": [16, 17, 24, 25, 26, 29, 30, 59, 60, 63], "hydrogen": [16, 17, 24, 25, 26, 29, 30, 48, 59, 60], "canonical_isomeric_explicit_hydrogen_mapped_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "isomer": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_isomeric_explicit_hydrogen_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_isomeric_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "canonical_smil": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pubchem_cid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pubchem": [16, 17, 24, 25, 26, 29, 30, 36, 54, 56, 59, 60], "cid": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "compound": [16, 17, 24, 25, 26, 29, 30, 59, 60], "pubchem_sid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "sid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "substanc": [16, 17, 24, 25, 26, 29, 30, 59, 60, 63], "pubchem_conformerid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "conformerid": [16, 17, 24, 25, 26, 29, 30, 59, 60], "creator": [16, 17, 24, 25, 26, 28, 29, 30, 33, 58, 59, 60], "librari": [16, 17, 24, 25, 26, 28, 29, 30, 54, 58, 59, 60], "person": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "who": [16, 17, 24, 25, 26, 28, 29, 30, 54, 58, 59, 60], "blank": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "sortabl": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "veri": [16, 17, 24, 25, 26, 28, 29, 30, 36, 54, 58, 59, 60], "broad": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "pep": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "440": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "www": [16, 17, 24, 25, 26, 28, 29, 30, 45, 58, 59, 60], "python": [16, 17, 24, 25, 26, 28, 29, 30, 33, 36, 54, 56, 58, 59, 60, 61, 63], "dev": [16, 17, 24, 25, 26, 28, 29, 30, 54, 58, 59, 60], "0440": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "_": [16, 17, 24, 25, 26, 28, 29, 30, 58, 59, 60], "routin": [16, 17, 24, 25, 26, 28, 29, 30, 33, 54, 58, 59, 60], "na": [16, 17, 24, 25, 26, 29, 30, 41, 59, 60], "connect": [16, 17, 24, 25, 26, 29, 30, 33, 44, 54, 59, 60], "charg": [16, 17, 24, 25, 26, 29, 30, 33, 41, 54, 59, 60, 61], "fragment": [16, 17, 24, 25, 26, 29, 30, 32, 33, 36, 41, 54, 60], "while": [16, 17, 24, 25, 26, 29, 30, 42, 59, 60], "support": [16, 17, 24, 25, 26, 29, 30, 36, 54, 59, 60, 61, 63], "wide": [16, 17, 24, 25, 26, 29, 30, 59, 60], "o": [16, 17, 24, 25, 26, 29, 30, 32, 33, 54, 59, 60], "capabl": [16, 17, 24, 25, 26, 29, 30, 59, 60], "nmolecul": [16, 17, 24, 25, 26, 29, 30, 59, 60], "truncat": [16, 17, 24, 25, 26, 29, 30, 42, 59, 60], "8": [16, 17, 24, 25, 26, 29, 30, 37, 59, 60], "6": [16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 38, 41, 55, 59, 60, 62, 64], "place": [16, 17, 24, 25, 26, 29, 30, 40, 54, 59, 60], "respect": [16, 17, 24, 25, 26, 29, 30, 33, 36, 54, 59, 60], "assist": [16, 17, 24, 25, 26, 29, 30, 59, 60], "duplic": [16, 17, 24, 25, 26, 29, 30, 59, 60], "detect": [16, 17, 24, 25, 26, 29, 30, 32, 59, 60], "nnote": [16, 17, 24, 25, 26, 29, 30, 59, 60], "nall": [16, 17, 18, 24, 25, 26, 29, 30, 59, 60], "store": [16, 17, 18, 24, 25, 26, 29, 30, 54, 59, 60], "flat": [16, 17, 18, 24, 25, 26, 29, 30, 54, 59, 60], "must": [16, 17, 18, 24, 25, 26, 29, 30, 33, 38, 42, 45, 54, 59, 60], "reshap": [16, 17, 18, 24, 25, 26, 29, 30, 59, 60], "shape": [16, 17, 18, 24, 25, 26, 29, 30, 31, 54, 59, 60], "abbrevi": [16, 17, 18, 24, 25, 26, 29, 30, 59, 60], "follow": [16, 17, 18, 24, 25, 26, 29, 30, 33, 35, 36, 41, 57, 59, 60, 63], "calcinfo_natom": [16, 17, 18, 24, 25, 26, 29, 30, 31, 59, 60], "nfr": [16, 17, 24, 25, 26, 29, 30, 32, 33, 41, 59, 60], "vari": [16, 17, 24, 25, 26, 29, 30, 59, 60], "irregular": [16, 17, 24, 25, 26, 29, 30, 59, 60], "systemat": [16, 17, 24, 25, 26, 29, 30, 59, 60], "qcschema_molecul": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "indic": [16, 17, 23, 24, 25, 26, 29, 30, 32, 33, 41, 42, 43, 58, 59, 60], "speed": [16, 17, 24, 25, 26, 29, 30, 59, 60], "purpos": [16, 17, 24, 25, 26, 29, 30, 42, 45, 59, 60], "ha": [16, 17, 23, 24, 25, 26, 29, 30, 32, 36, 41, 54, 58, 59, 60, 63], "been": [16, 17, 23, 24, 25, 26, 29, 30, 54, 58, 59, 60], "previous": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "check": [16, 17, 24, 25, 26, 29, 30, 33, 38, 54, 58, 59, 60], "layout": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "non": [16, 17, 24, 25, 26, 29, 30, 32, 35, 36, 41, 54, 59, 60], "overlap": [16, 17, 24, 25, 26, 29, 30, 59, 60], "feasibl": [16, 17, 24, 25, 26, 29, 30, 59, 60], "complianc": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "most": [16, 17, 24, 25, 26, 29, 30, 33, 38, 48, 54, 59, 60, 62], "ever": [16, 17, 24, 25, 26, 29, 30, 59, 60], "constructor": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60, 61], "itself": [16, 17, 24, 25, 26, 29, 30, 54, 59, 60], "trust": [16, 17, 24, 25, 26, 29, 30, 59, 60], "fractal": [16, 17, 23, 24, 25, 26, 29, 30, 58, 59, 60], "server": [16, 17, 24, 25, 26, 29, 30, 59, 60], "serial": [16, 17, 24, 25, 26, 27, 29, 30, 54, 59, 60], "per": [16, 17, 24, 25, 26, 27, 29, 30, 54, 59, 60], "real": [16, 17, 24, 25, 26, 29, 30, 33, 34, 36, 37, 38, 39, 40, 41, 54, 59, 60], "first": [16, 17, 24, 25, 26, 29, 30, 33, 41, 42, 45, 54, 57, 59, 60], "ghost": [16, 17, 24, 25, 26, 29, 30, 33, 36, 38, 40, 41, 54, 59, 60], "virtual": [16, 17, 24, 25, 26, 29, 30, 56, 59, 60], "have": [16, 17, 23, 24, 25, 26, 27, 29, 30, 33, 36, 40, 41, 42, 45, 54, 58, 59, 60, 63], "here": [16, 17, 24, 25, 26, 29, 30, 59, 60], "ghosted": [16, 17, 24, 25, 26, 29, 30, 33, 37, 59, 60], "through": [16, 17, 24, 25, 26, 29, 30, 33, 36, 54, 59, 60, 61], "xyz": [16, 17, 24, 25, 26, 29, 30, 33, 36, 40, 54, 59, 60], "a0": [16, 17, 18, 24, 25, 26, 29, 30, 31, 33, 42, 45, 54, 59, 60], "consum": [16, 17, 24, 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"checksum": [16, 17, 20, 25, 26, 29, 30, 58, 60], "evalu": [16, 17, 25, 26, 29, 30, 60], "b3lyp": [16, 17, 25, 26, 29, 30, 60], "pbe": [16, 17, 25, 26, 29, 30, 60], "mm": [16, 17, 25, 26, 29, 30, 60], "forc": [16, 17, 25, 26, 29, 30, 40, 54, 60], "31g": [16, 17, 25, 26, 29, 30, 60], "mechan": [16, 17, 24, 25, 26, 29, 30, 36, 59, 60], "typer": [16, 17, 25, 26, 29, 30, 60], "wavefunctionprotocolenum": [16, 17, 26, 29, 30, 60], "wavefunct": [16, 17, 26, 29, 30, 54, 60], "keep": [16, 17, 25, 26, 29, 30, 54, 60], "orbitals_and_eigenvalu": [16, 17, 26, 29, 30, 60], "occupations_and_eigenvalu": [16, 17, 26, 29, 30, 54, 60], "return_result": [16, 17, 18, 26, 29, 30, 31, 60], "errorcorrectionprotocol": [16, 17, 26, 29, 30, 60], "configur": [16, 17, 26, 29, 30, 60], "qcengin": [16, 17, 21, 23, 26, 29, 30, 54, 58, 60], "correct": [16, 17, 18, 26, 29, 30, 31, 54, 60], "nwarn": [16, 17, 26, 29, 30, 60], "These": [16, 17, 26, 29, 30, 54, 60, 61, 63], "experiment": [16, 17, 26, 29, 30, 54, 60, 63], 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"qcelemental.MoleculeFormatError"]], "notanelementerror": [[6, "qcelemental.NotAnElementError"]], "physicalconstantscontext (class in qcelemental)": [[7, "qcelemental.PhysicalConstantsContext"]], "quantity() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.Quantity"]], "conversion_factor() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.conversion_factor"]], "doi (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.doi"]], "get() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.get"]], "name (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.name"]], "pc (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.pc"]], "raw_codata (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.raw_codata"]], "string_representation() (qcelemental.physicalconstantscontext method)": [[7, "qcelemental.PhysicalConstantsContext.string_representation"]], "ureg (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.ureg"]], "year (qcelemental.physicalconstantscontext attribute)": [[7, "qcelemental.PhysicalConstantsContext.year"]], "validationerror": [[8, "qcelemental.ValidationError"]], "vanderwaalsradii (class in qcelemental)": [[9, "qcelemental.VanderWaalsRadii"]], "doi (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.doi"]], "get() (qcelemental.vanderwaalsradii method)": [[9, "qcelemental.VanderWaalsRadii.get"]], "name (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.name"]], "native_units (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.native_units"]], "string_representation() (qcelemental.vanderwaalsradii method)": [[9, "qcelemental.VanderWaalsRadii.string_representation"]], "vdwr (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.vdwr"]], "write_c_header() (qcelemental.vanderwaalsradii method)": [[9, "qcelemental.VanderWaalsRadii.write_c_header"]], "year (qcelemental.vanderwaalsradii attribute)": [[9, "qcelemental.VanderWaalsRadii.year"]], "compare() (in module qcelemental)": [[10, "qcelemental.compare"]], "compare_recursive() (in module qcelemental)": [[11, "qcelemental.compare_recursive"]], "compare_values() (in module qcelemental)": [[12, "qcelemental.compare_values"]], "constants (in module qcelemental)": [[13, "qcelemental.constants"]], "doi (in module qcelemental)": [[13, "qcelemental.doi"], [14, "qcelemental.doi"], [53, "qcelemental.doi"]], "name (in module qcelemental)": [[13, "qcelemental.name"], [14, "qcelemental.name"], [48, "qcelemental.name"], [53, "qcelemental.name"]], "pc (in module qcelemental)": [[13, "qcelemental.pc"]], "raw_codata (in module qcelemental)": [[13, "qcelemental.raw_codata"]], "year (in module qcelemental)": [[13, "qcelemental.year"], [14, "qcelemental.year"], [53, "qcelemental.year"]], "covalentradii (in module qcelemental)": [[14, "qcelemental.covalentradii"]], "cr (in module qcelemental)": [[14, "qcelemental.cr"]], "native_units (in module qcelemental)": [[14, "qcelemental.native_units"], [53, "qcelemental.native_units"]], "align_atoms() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_atoms"]], "align_coordinates() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_coordinates"]], "align_gradient() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_gradient"]], "align_hessian() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_hessian"]], "align_mini_system() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_mini_system"]], "align_system() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_system"]], "align_vector() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_vector"]], "align_vector_gradient() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.align_vector_gradient"]], "atommap (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.atommap"]], "mirror (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.mirror"]], "pretty_print() (qcelemental.models.alignmentmill method)": [[15, "qcelemental.models.AlignmentMill.pretty_print"]], "rotation (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.rotation"]], "shift (qcelemental.models.alignmentmill attribute)": [[15, "qcelemental.models.AlignmentMill.shift"]], "driver (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.driver"]], "extras (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.extras"]], "id (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.id"]], "keywords (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.keywords"]], "model (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.model"]], "molecule (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.molecule"]], "protocols (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.protocols"]], "provenance (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.provenance"]], "schema_name (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.schema_name"]], "schema_version (qcelemental.models.atomicinput attribute)": [[16, "qcelemental.models.AtomicInput.schema_version"]], "error (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.error"]], "native_files (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.native_files"]], "properties (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.properties"]], "provenance (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.provenance"]], "return_result (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.return_result"]], "schema_name (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.schema_name"]], "stderr (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.stderr"]], "stdout (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.stdout"]], "success (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.success"]], "wavefunction (qcelemental.models.atomicresult attribute)": [[17, "qcelemental.models.AtomicResult.wavefunction"]], "calcinfo_nalpha (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nalpha"]], "calcinfo_natom (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_natom"]], "calcinfo_nbasis (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nbasis"]], "calcinfo_nbeta (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nbeta"]], "calcinfo_nmo (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.calcinfo_nmo"]], "ccsd_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_correlation_energy"]], "ccsd_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_dipole_moment"]], "ccsd_doubles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_doubles_energy"]], "ccsd_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_iterations"]], "ccsd_opposite_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_opposite_spin_correlation_energy"]], "ccsd_prt_pr_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_prt_pr_correlation_energy"]], "ccsd_prt_pr_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_prt_pr_dipole_moment"]], "ccsd_prt_pr_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_prt_pr_total_energy"]], "ccsd_same_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_same_spin_correlation_energy"]], "ccsd_singles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_singles_energy"]], "ccsd_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsd_total_energy"]], "ccsdt_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_correlation_energy"]], "ccsdt_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_dipole_moment"]], "ccsdt_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_iterations"]], "ccsdt_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdt_total_energy"]], "ccsdtq_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_correlation_energy"]], "ccsdtq_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_dipole_moment"]], "ccsdtq_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_iterations"]], "ccsdtq_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.ccsdtq_total_energy"]], "dict() (qcelemental.models.atomicresultproperties method)": [[18, "qcelemental.models.AtomicResultProperties.dict"]], "mp2_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_correlation_energy"]], "mp2_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_dipole_moment"]], "mp2_doubles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_doubles_energy"]], "mp2_opposite_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_opposite_spin_correlation_energy"]], "mp2_same_spin_correlation_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_same_spin_correlation_energy"]], "mp2_singles_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_singles_energy"]], "mp2_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.mp2_total_energy"]], "nuclear_repulsion_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.nuclear_repulsion_energy"]], "return_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.return_energy"]], "return_gradient (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.return_gradient"]], "return_hessian (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.return_hessian"]], "scf_dipole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_dipole_moment"]], "scf_dispersion_correction_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_dispersion_correction_energy"]], "scf_iterations (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_iterations"]], "scf_one_electron_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_one_electron_energy"]], "scf_quadrupole_moment (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_quadrupole_moment"]], "scf_total_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_total_energy"]], "scf_total_gradient (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_total_gradient"]], "scf_total_hessian (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_total_hessian"]], "scf_two_electron_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_two_electron_energy"]], "scf_vv10_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_vv10_energy"]], "scf_xc_energy (qcelemental.models.atomicresultproperties attribute)": [[18, "qcelemental.models.AtomicResultProperties.scf_xc_energy"]], "atom_map (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.atom_map"]], "center_data (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.center_data"]], "description (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.description"]], "name (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.name"]], "nbf (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.nbf"]], "schema_name (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.schema_name"]], "schema_version (qcelemental.models.basisset attribute)": [[20, "qcelemental.models.BasisSet.schema_version"]], "error_message (qcelemental.models.computeerror attribute)": [[21, "qcelemental.models.ComputeError.error_message"]], "error_type (qcelemental.models.computeerror attribute)": [[21, "qcelemental.models.ComputeError.error_type"]], "extras (qcelemental.models.computeerror attribute)": [[21, "qcelemental.models.ComputeError.extras"]], "driverenum (class in qcelemental.models)": [[22, "qcelemental.models.DriverEnum"]], "derivative_int() (qcelemental.models.driverenum method)": [[22, "qcelemental.models.DriverEnum.derivative_int"]], "energy (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.energy"]], "gradient (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.gradient"]], "hessian (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.hessian"]], "properties (qcelemental.models.driverenum attribute)": [[22, "qcelemental.models.DriverEnum.properties"]], "error (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.error"]], "extras (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.extras"]], "id (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.id"]], "input_data (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.input_data"]], "success (qcelemental.models.failedoperation attribute)": [[23, "qcelemental.models.FailedOperation.success"]], "align() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.align"]], "atom_labels (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.atom_labels"]], "atom_labels_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.atom_labels_"]], "atomic_numbers (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.atomic_numbers"]], "atomic_numbers_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.atomic_numbers_"]], "comment (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.comment"]], "compare() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.compare"]], "connectivity (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.connectivity"]], "connectivity_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.connectivity_"]], "dict() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.dict"]], "extras (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.extras"]], "fix_com (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fix_com"]], "fix_orientation (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fix_orientation"]], "fix_symmetry (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fix_symmetry"]], "fragment_charges (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.fragment_charges"]], "fragment_charges_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fragment_charges_"]], "fragment_multiplicities (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.fragment_multiplicities"]], "fragment_multiplicities_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fragment_multiplicities_"]], "fragments (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.fragments"]], "fragments_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.fragments_"]], "from_data() (qcelemental.models.molecule class method)": [[24, "qcelemental.models.Molecule.from_data"]], "from_file() (qcelemental.models.molecule class method)": [[24, "qcelemental.models.Molecule.from_file"]], "geometry (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.geometry"]], "get_fragment() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.get_fragment"]], "get_hash() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.get_hash"]], "get_molecular_formula() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.get_molecular_formula"]], "hash_fields (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.hash_fields"]], "id (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.id"]], "identifiers (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.identifiers"]], "mass_numbers (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.mass_numbers"]], "mass_numbers_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.mass_numbers_"]], "masses (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.masses"]], "masses_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.masses_"]], "measure() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.measure"]], "molecular_charge (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.molecular_charge"]], "molecular_multiplicity (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.molecular_multiplicity"]], "name (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.name"]], "nelectrons() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.nelectrons"]], "nuclear_repulsion_energy() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.nuclear_repulsion_energy"]], "orient_molecule() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.orient_molecule"]], "pretty_print() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.pretty_print"]], "provenance (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.provenance"]], "real (qcelemental.models.molecule property)": [[24, "qcelemental.models.Molecule.real"]], "real_ (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.real_"]], "schema_name (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.schema_name"]], "schema_version (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.schema_version"]], "scramble() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.scramble"]], "show() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.show"]], "symbols (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.symbols"]], "to_file() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.to_file"]], "to_string() (qcelemental.models.molecule method)": [[24, "qcelemental.models.Molecule.to_string"]], "validated (qcelemental.models.molecule attribute)": [[24, "qcelemental.models.Molecule.validated"]], "extras (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.extras"]], "hash_index (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.hash_index"]], "id (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.id"]], "initial_molecule (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.initial_molecule"]], "input_specification (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.input_specification"]], "keywords (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.keywords"]], "protocols (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.protocols"]], "provenance (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.provenance"]], "schema_name (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.schema_name"]], "schema_version (qcelemental.models.optimizationinput attribute)": [[25, "qcelemental.models.OptimizationInput.schema_version"]], "energies (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.energies"]], "error (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.error"]], "final_molecule (qcelemental.models.optimizationresult attribute)": [[26, "qcelemental.models.OptimizationResult.final_molecule"]], "provenance (qcelemental.models.optimizationresult attribute)": [[26, 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"qcelemental.molutil.kabsch_align"]], "molecular_formula_from_symbols() (in module qcelemental.molutil)": [[46, "qcelemental.molutil.molecular_formula_from_symbols"]], "order_molecular_formula() (in module qcelemental.molutil)": [[47, "qcelemental.molutil.order_molecular_formula"]], "a (in module qcelemental)": [[48, "qcelemental.A"]], "e (in module qcelemental)": [[48, "qcelemental.E"]], "ea (in module qcelemental)": [[48, "qcelemental.EA"]], "z (in module qcelemental)": [[48, "qcelemental.Z"]], "mass (in module qcelemental)": [[48, "qcelemental.mass"]], "periodictable (in module qcelemental)": [[48, "qcelemental.periodictable"]], "compare() (in module qcelemental.testing)": [[49, "qcelemental.testing.compare"]], "compare_molrecs() (in module qcelemental.testing)": [[50, "qcelemental.testing.compare_molrecs"]], "compare_recursive() (in module qcelemental.testing)": [[51, "qcelemental.testing.compare_recursive"]], "compare_values() (in module qcelemental.testing)": [[52, "qcelemental.testing.compare_values"]], "vdwr (in module qcelemental)": [[53, "qcelemental.vdwr"]], "vdwradii (in module qcelemental)": [[53, "qcelemental.vdwradii"]]}}) \ No newline at end of file diff --git a/vanderwaals_radii.html b/vanderwaals_radii.html index 1e4d383e..e546c960 100644 --- a/vanderwaals_radii.html +++ b/vanderwaals_radii.html @@ -4,7 +4,7 @@ - van der Waals Radii — QCElemental 0.26.0 documentation + van der Waals Radii — QCElemental 0.27.0 documentation @@ -53,7 +53,7 @@ QCElemental
- 0.26.0 + 0.27.0