Firefly and PC GAMESS-related discussion club


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



Re^2: TDMs for spin-mixed states

Maksim Shundalau
m.shundalau@gmail.com


Thank you, Alex.

Kind regards,
Maksim Shundalau.


On Mon Nov 28 '16 6:46pm, Alex Granovsky wrote
----------------------------------------------
>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 6:56pm
[ Reply ] [ Edit ] [ Delete ]           This message read 234 times