Update CASPT2 gradient (!657) · Merge requests · Molcas / OpenMolcas · GitLab

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YoshioNishimoto requested to merge YoshioNishimoto/OpenMolcas:caspt2-gradients into master Nov 07, 2023

Updating CASPT2 gradient. The following updates will be merged:

CASPT2 gradient with the IPEA shift (added additional:442, and updated the manual; canonical orthonormalization is required)
CASPT2 equations are not solved multiple times for MS variants and MECI search any more (updated many CASPT2 gradient-related tests)
Minor things and possible bug fix

This is my first merge request to the OpenMolcas repository (by myself). I'm sorry if I'm doing wrongly.

Documentation updated or not needed.
Test created or not needed.
Attribution in source files and CONTRIBUTORS.md updated if necessary.
Are the modifications appropriate?

Edited Nov 27, 2023 by Roland Lindh