Re: Mulliken charges from PM-CASCI wave function?

[ Molcas user's WWWBoard ]

Posted by Nicolas Ferre' on September 20, 2011 at 13:09:30:

In Reply to: Mulliken charges from PM-CASCI wave function? posted by Lluís Blancafort on September 13, 2011 at 10:51:26:

: Hi,
: is there a way to obtain the Mulliken charges from the PM-CASCI wave function obtained from MS-CASPT2?

Hi Lluis,

Is the Density keyword what you're looking for?

Regards,

NF

Follow Ups:


Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]