[molpro-user] Excited-state CASPT3 geometry optimization.

Dawid das addiw7 at googlemail.com
Thu Feb 4 14:58:04 CET 2016

Dear Molpro Experts,

I want to do first excited state CASPT3  geometry optimization.
Apart from the rest of the input which I know what it should look like,
could you check
this part whether it's correct, please?

put, molden, PSB3.scf.molden;
  rotate, 19.1, 20.1, 0
  rotate, 25.1, 28.1, 0
  occ, 25, 0
  closed, 19, 0
  wf, 44, 1, 0
  state, 2
put, molden, PSB3.rasscf.molden;
{rs3, shift=0.1, state=1,2

I especially worry about the RS3 part. Is State=1, 2 proper? Or should I
simply use root=2

Also, shouldn't I put somethinh into OPTG? Or will it use for geometry
the output from RS3?

Best wishes,

Dawid Grabarek
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