[molpro-user] excited state calculation using MRCI

Ashwani Kumar Tiwari ashwanit at iitk.ac.in
Wed Dec 20 11:34:31 GMT 2006


Dear Sir,
Thank you very much for your help.
I am trying to do excited state calculation using MRCI level of theory.
I am giving following input after geometry specification:
basis=vdz
HF
{casscf
 closed,25,8
 occ,25,11
 wf,70,1,0}
{MRCI,state,2,1,2;
core 20,5}
 I get only energy fo the ground state in output file.
Can you please tell me how to get energy of the first excited state.

Thanking you in anticipation

with regards
Ashwani




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