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Since the change in defaults in occ to write out json wavefunction files, most of the functionality working with the old CE code and tonto is broken.
This includes:
Interaction energies calculated via tonto
Wavefunction properties
This could be addressed via adding a flag to occ to write out .fchk files, though that will cause issues when calculating with ECPs. That's likely not a major problem given tonto and the previous code couldn't deal with ECPs from e.g. Gaussian09 either.
The text was updated successfully, but these errors were encountered:
Since the change in defaults in occ to write out json wavefunction files, most of the functionality working with the old CE code and tonto is broken.
This includes:
This could be addressed via adding a flag to occ to write out
.fchk
files, though that will cause issues when calculating with ECPs. That's likely not a major problem given tonto and the previous code couldn't deal with ECPs from e.g. Gaussian09 either.The text was updated successfully, but these errors were encountered: