[molpro-user] Frequencies of CASPT2 optimised excited states

[lilianna bryjko]

Hi,

I would like to ask how to calculate the frequencies of CASPT2 optimised excited state. Is my input correct:

hf

{multi
occ, 31;
closed,25;
wf,58,,0; state 4;
}

rs2,mix=4,root=2,shift=0.2;
wf,58,,0; state 4;
optg,gradient=1.d-5;

freq;

put molden, nosym.molden

Best wishes,

Lilianna

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