spin density for CI

[ Molcas user's WWWBoard ]

Posted by I. Ioffe on May 03, 2011 at 14:08:59:

Dear all,

I need to compute spin density on a grid for the ground state root of CI-SDTQ (or, in general, for any root of any arbitrary CI). Is that possible with MOLCAS? I cannot find an explicit answer in the manual.

Thanks in advance,

Ilya

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 ]