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Unable to convert basis set from orca format #267

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AssoliLan opened this issue Jan 25, 2023 · 1 comment
Open

Unable to convert basis set from orca format #267

AssoliLan opened this issue Jan 25, 2023 · 1 comment

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@AssoliLan
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I tried to convert basis set as
https://molssi-bse.github.io/basis_set_exchange/conversion.html#conversion-via-python
it looks like out_fmt='orca' is fine, but in_fmt = 'orca' will lead to RuntimeError: Unknown file format to read 'orca'. Similarly, at
https://basis-set.streamlit.app/
in the input, there is no orca.

For example, the following code

import basis_set_exchange as bse
bse.convert_formatted_basis_file('orca_basis.txt', 'nwchem_basis.txt', in_fmt='orca', out_fmt='nwchem')

leads to RuntimeError: Unknown file format to read 'orca'

orca_basis.txt is

$DATA

HYDROGEN
S   3
1        33.86500                0.0254938
2         5.094790               0.190373
3         1.158790               0.852161
S   1
1         0.325840               1.000000
S   1
1         0.102741               1.000000

$END

Is there any plan to implement the orca format as the input?

@susilehtola
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Yes, there is no ORCA parser; see #231 for a fuller list...

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