[Columbus] CASSCF (reference) energies inconsistent

[Hans Lischka]

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/*:
>
>
> */ciudgsm/*:
>
>
> 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!3Lt6bB-jGF_iCAkFIw-bOafK5rU9QZ-JxSJ_qUnul5JZASBMAlUcor2Ca9RqvOCPblb9IzdsbkxdvOS9KxiLcBSGuF1WqAo$  
> <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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