Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Fri Jul 31 '15 0:13am, Alex Granovsky wrote
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>Hello,
>to get transition moment for this state, you need to set nstate
>to 5 or higher. You do not need any additional options.
>Kind regards,
>Alex Granovsky
>
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>On Wed Jul 29 '15 2:22pm, Siddheshwar Chopra wrote
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>>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,