Firefly and PC GAMESS-related discussion club

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

Re: XMCQDPT2 ground- and excited-state dipole moments

Alex Granovsky

Dear Dawid,

This information is printed by default for most types of runs.  
What are runtyp and nprint options you are using?

Kind regards,
Alex Granovsky

On Sat Jun 10 '17 1:57pm, Dawid wrote
>Dear Firefly Users,

>I would like to calculate dipole moments, transition moments
>and excitation energies in a single run. More precisely, I
>need dipole moments for both ground- and excited-states. How can I
>do it with Firefly? I have searched this forum and found some topics
>on calculations of dipole moments also with XMCQDPT2 but I couldn't
>find answer to my question.
>Obviously I know how to extract excitation energies and
>transition dipole moments.

>Best wishes,

[ Previous ] [ Next ] [ Index ]           Tue Jun 13 '17 5:39pm
[ Reply ] [ Edit ] [ Delete ]           This message read 85 times