[Columbus] CASSCF (reference) energies inconsistent

Mondal, Soubhik soubhikm at bu.edu
Mon Jun 13 15:20:25 EDT 2022


Hello all,

I am fairly new with COLUMBUS MRCI-SD and I am running MRCI-SD calculation with a reference from SA-CASSCF calculation.
While checking the WORK/mcscfsm and WORK/ciudgsm files, it seems that the reference energies are not consistent with each other (see following).

mcscfsm:
[cid:e2319fbe-b4e1-4742-85ad-ffd0e3d09687]

ciudgsm:
[cid:08709039-91b2-491e-8828-624b8247fc4a]

The first few states are all right but the last few are inconsistent.

Am I missing something here conceptually or technically?

Relevant files: https://urldefense.com/v3/__https://drive.google.com/file/d/13LBvEGT98NpIHO7uYHql1b19n67jiXs6/view?usp=sharing__;!!KGKeukY!wJE4-QJTHxQVnTDaU5X35GwOB6OiLtBys0p5_XLqw417QlQbJNCbyOg60kjhhqWOH-lIkHMeAZu-EHtaxHfeGQ$ 

Thank you very much for your help!

Best,
Soubhik

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