Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Number of states in XMCQDPT2

Maksim Shundalau

Dear Alex,

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?

Kind regards,
Maksim Shundalau.

[ Previous ] [ Next ] [ Index ]           Fri Dec 23 '16 5:37pm
[ Reply ] [ Edit ] [ Delete ]           This message read 165 times