Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Number of states in XMCQDPT2
Let's pretend that I calculated two lower states (triplet and singlet) of transient molecule (or radical) at the CASSCF level of theory. I get triplet as a ground state and singlet is only a few tens of cm-1 higher than the triplet.
How many triplets and singlets should I take in the XMCQDPT2 procedure to get the same sequence of states and trust the results? If I take 2 and 2 (or 10 and 10), I have triplet higher than singlet. Should I take 3 and 2 (or 5 and 2, for example) for triplet and singlet, respectively?
Fri Dec 23 '16 5:37pm
This message read 397 times