[molpro-user] strategy for MCSCF excited state geometry optimization
Hrusak Jan
hrusak at kav.cas.cz
Fri Jun 7 13:09:58 BST 2013
Hi all,
I need to get information on relatively high lying excited state of a polyatomic system for a large range of structural changes. At the dissociation limit the exit/entry channel is cca 6 eV above the low energy sytem. There are 14 electronic states below this state of interest. I started some MCSCF calculation, however, the fully dimensional energy scan escapes my computer resources availability and thus, I decided to do relaxed scan supported by chemical intuition (some reasonable PES cuts). For these calculations I use the sequence
{MULTI; ! MCSCF for geometry optimization
save,CI=5000.2,REF=4000.2;
wf,17,1,1;
state,19;
NATORB,2150.2,PRINT,CI
CPMCSCF,GRAD,STATE=1.1 }
followed by the "opt" command, and by the final energy evaluation for the corresponding 15 (19) states. Unfortunately, the geometry difference between the 1th and 15th states is sizable and thus, I would like to repeat the calculations at the geometry of the respective state 15. Just mechanically modifying the input above (state=15.1) doesn't work and it leads to convergence problems in the CPMCSCF calculations. Also some other modifications failed.
What would be the proper strategy to do the desired calculation? Any suggestions are very welcome.
Kindly
Jan Hrusak
________________________
RNDr. Jan H R U S A K, CSc.
Academy of Sciences of the Czech Republic
Narodni 3, 117 20 Prague 1, Czech Republic
tel. +420 221 403 267,
Institute +420 266 053 436
fax +420 221 403 476,
mobil +420 724 073 180
hrusak at kav.cas.cz<mailto:hrusak at kav.cas.cz>
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