Firefly and PC GAMESS-related discussion club

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

Re^2: XMCQDPT2 ground- and excited-state dipole moments


Dear Professor Granovsky,

Yes, I have just noticed it. I am sorry for bothering.
However to make sure, those values I get under entries


are for XMC-QDPT2 right? I know that these are actually only
approximations to "real" XMC-QDPT2 values. I read the manual.

Best wishes,
On Tue Jun 13 '17 5:39pm, Alex Granovsky wrote
>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 9:10pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1022 times