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#1 2022-04-27 20:56:35

bwada
Member
Registered: 2022-04-27
Posts: 1

Removing large contributions to CASPT2

While running CASPT2, I have single terms in the expansion that contribute significantly to the final energy

 
++ Denominators, etc. 
--------------------------------------------------------------------------------------------------------------
 Report on small energy denominators, large coefficients, and large energy contributions.
CASE  SYMM ACTIVE-MIX  NON-ACTIVE INDICES          DENOMINATOR     RHS VALUE       COEFFICIENT     CONTRIBUTION
ATVX     1  Mu1.0094  Se1.031                       1.54242949      0.04164439     -0.02689488     -0.00112002
ATVX     1  Mu1.0046  Se1.041                       1.63307626      0.04432807     -0.02593206     -0.00114952
--

First, how do I identify the orbitals that are contributing? I don't have 94 orbitals in my active space and the 94th casscf orbital does not seem to be in my active space, so I am unsure which orbital Mu1.0094 refers to. Secondly, if I want to remove orbitals from the expansion the FREEZE and DELETE keywords are available, but if I understand correctly these can only remove contiguous blocks of orbitals. Is it possible to remove the specific orbitals involved above?

Best,
Brandon

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