[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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