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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.
out_fmt='orca'
in_fmt = 'orca'
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'
RuntimeError: Unknown file format to read 'orca'
orca_basis.txt is
orca_basis.txt
$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?
The text was updated successfully, but these errors were encountered:
Yes, there is no ORCA parser; see #231 for a fuller list...
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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, butin_fmt = 'orca'
will lead to RuntimeError: Unknown file format to read 'orca'. Similarly, athttps://basis-set.streamlit.app/
in the input, there is no
orca
.For example, the following code
leads to
RuntimeError: Unknown file format to read 'orca'
orca_basis.txt
isIs there any plan to implement the orca format as the input?
The text was updated successfully, but these errors were encountered: