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#1 2016-09-07 09:10:53
- BerndS
- Member
- Registered: 2015-11-06
- Posts: 2
Degeneracy breaking in MS-CASPT2
Hi,
when I start with well-converged and completely degenerate solutions from CASSCF, usually MS-CASPT2 breaks the degeneracy leading to artifical splittings in SO-RASSI of the order of the effects I would like to study. Can anyone explain in simple terms how this can happen and perhaps offer some secret keyword or set of thresholds to get around this?
Best,
Bernd
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