TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: janwahl on October 21, 2014, 05:03:14 PM

Title: Raman spectrum for excited states
Post by: janwahl on October 21, 2014, 05:03:14 PM

Hello,

i was asked from an experimenatlist group member, if it is possible to calculate the Raman spectrum for an excited state.

I know that calculating a Raman spectrum for the ground state is quite easy using the raman script which is shiped with TURBOMOLE.

My question is know, if it is somehow possible to calculate the Raman spectrum for the e.g.  1.st exited state (at the FC Point or for the optimized structure)


Thanks

Jan

Title: Re: Raman spectrum for excited states
Post by: christof.haettig on October 01, 2015, 11:00:57 AM

Not in a black box way and not with the release version...