CMS starting rotation matrix (!531) · Merge requests · Molcas / OpenMolcas

Jie Bao requested to merge qq270814845/OpenMolcas:cmsguess into master Apr 01, 2022

Enables CMS intermediate state optimization with a user-provided rotation matrix. Increases the tightness of the CMS intermediate-state optimization threshold to 1.0d-8 hartree.

Documentation updated or not needed.
Test created or not needed.
Attribution in source files and CONTRIBUTORS.md updated if necessary.

CMS starting rotation matrix

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