Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re: TDMs for spin-mixed states

Alex Granovsky
gran@classic.chem.msu.su

Dear Maksim,

I'm sorry for delayed reply.

This is impossible in moment but is in our todo list.

All the best,
Alex


On Thu Nov 24 '16 1:19pm, Maksim Shundalau wrote
------------------------------------------------
>Dear Alex,

>I have calculated the transition dipole moments (TDMs) at the CASSCF level of theory without spin-orbit coupling (SOC). Can I calculate the TDMs for spin-mixed states at the CASSCF/XMCQDPT2 + SOC level of theory?

>Kind regards,
>Maksim Shundalau.

[ Previous ] [ Next ] [ Index ]           Mon Nov 28 '16 6:46pm
[ Reply ] [ Edit ] [ Delete ]           This message read 423 times