Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: CASPT2 Calculation

sanya
sanya@photonics.ru


CASPT2 is not implemented; instead, there is XMCQDPT2 method in FireFly. Occupation numbers on active MOs are printed in the output.

On Mon Aug 1 '11 9:59am, Suranjan Shil wrote
--------------------------------------------
>Is it possible to calculate occupation number using CASPT2 method in Gamess.

>Thanks
>Suranjan


[ Previous ] [ Next ] [ Index ]           Mon Aug 1 '11 12:25pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1200 times