TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Read MetaGGA correction to orbital interaction term #204

Closed YHordijk closed 4 months ago

YHordijk commented 7 months ago

When using a MetaGGA in ADF there will be an extra energy term included in the orbital interactions. Currently we read the orbital interaction terms for each symmetry type and also total, but we are missing this correction term. It cannot be read from the KFFile, but we can calculate it as the difference between the total orbital interaction and the sum of the symmetrized orbital interaction energies.

YHordijk commented 7 months ago

Note that when running doublehybrids the correction is called HF orbital correction. It might be better to generalize this and call it orbital correction instead.