Firefly and PC GAMESS-related discussion club


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


Re^2: Weight of the reference in the XMCQDPT2 WF

GrEv
grevgen13@gmail.com

Dear Alex,

Thank you for your reply. Could you please give the number of pages
in the manual devoted to the quality of the wf you mentioned.
Many thanks!

Best regards,
Evgeniy

On Thu Dec 3 '15 9:58pm, Alex Granovsky wrote
---------------------------------------------
>Dear Evgeniy,

>It is impossible at moment to compute the weight directly but there
>are several useful hints described in the manual that help to judge
>on the wf quality.

>Kind regards,
>Alex Granovsky
>
>
>
>On Mon Nov 30 '15 6:00pm, GrEv wrote
>------------------------------------
>>Dear All,

>>I wonder if it is possible to calculate (and output) the weight of the reference CAS space in the XMCQDPT2 wavefunction? Thanks!

>>Best regards,
>>Evgeniy

[ Previous ] [ Next ] [ Index ]           Fri Dec 4 '15 1:00pm
[ Reply ] [ Edit ] [ Delete ]           This message read 497 times