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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#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.
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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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