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TDPRP=.t. related question....
Siddheshwar Chopra
sidhusai@gmail.com
Dear Sir,
I have run TDDFT calculations, and found 5th state to be dominant. I want the transition moments for this state. What command/s should I use in $DFT? I am confused between IROOT and ISTATE.
Kind Regards,
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Wed Jul 29 '15 2:22pm
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