[Columbus] CASSCF (reference) energies inconsistent

[Felix Plasser]

Hello,


The point to realise here is that the first four states are consistent between MCSCF and MRCI. And then, states 5-8 look different. This probably means that those states have strong contributions from external configurations. And this, in turn, means that the active space might not be optimal. So if you look at cipcls you might see that there are big contributions from y-walks.


-Felix


On 14/06/2022 16:01, Hans Lischka via Columbus wrote:

Hi Soubhik, The eref value you are showing is a relaxed one taken from the the CI expansion. Therefore, it is not the same as the mcscf energies you listed. You should be able to see the mcscf values in the first iteration if you used ivmode=3
Hi Soubhik,

The eref value you are showing is a relaxed one taken from the the CI expansion. Therefore, it is not the same as the mcscf energies you listed. You should be able to see the mcscf values in the first iteration if you used ivmode=3 or 8. The eref value is only used for the Davidson corrections. For more explanation see Chem. Rev. 112 (2012) 108-181.

Best regards, Hans

On 6/13/2022 2:20 PM, Mondal, Soubhik via Columbus wrote:
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
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:part1.3DB783C1.55375914 at lboro.ac.uk]

ciudgsm:
[cid:part2.0D826710.AAC28E55 at lboro.ac.uk]

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!xF4jZZ0YqmM_5uFloY6WMrvK0Oj8IQjJIX9l6jXKCc3zODUZcxPngLZEswG4dbdcnOl734q4WtBUrzvV2iVckYAzMo8$ <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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