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Improve integration with MOLCAS #28

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2 of 6 tasks

kszenes opened this issue Aug 9, 2024 · 0 comments

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kszenes commented Aug 9, 2024

Quick Fixes

Print if Fiedler ordering has been activated in the output
Fix state-averaged Fiedler ordering
Clarify mandatory parameters in OpenMolcas input and update documentation (with defaults)
Make location of output files consistent with OpenMolcas

Larger Changes

Unify DMRGSCF/MPSSI and RASSCF/RASSI interface

Potential bugs

Non-deterministic number of DMRGSCF iterations when running multi-threaded

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