Alex Granovsky
gran@classic.chem.msu.su
On Fri Nov 21 '14 7:33am, kaushik hatua wrote
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>Hi all
>Can anybody suggest how to obtained transition moment between different excited states in MCSCF calculations? Also finite field calculations with this MCSCF wave function?
>Thanks in advance
as to second part of your question, you need to use runtyp=ffield and
force extra high precision calculations. You also need to set istate
in $mcscf group to the number of the desired state.
Kind regards,
Alex Granovsky