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Fix interface with OCC #3

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peterspackman opened this issue Feb 12, 2024 · 0 comments
Open

Fix interface with OCC #3

peterspackman opened this issue Feb 12, 2024 · 0 comments
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Old code To do with the older implementations (bugfixes ONLY)

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@peterspackman
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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.

@peterspackman peterspackman added the Old code To do with the older implementations (bugfixes ONLY) label Feb 12, 2024
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Labels
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