Re: Mulliken spin for CASSCF

[ Molcas user's WWWBoard ]

Posted by Steven on April 14, 2014 at 09:36:37:

In Reply to: Mulliken spin for CASSCF posted by Mihai Surducan on April 13, 2014 at 09:06:57:

: I have performed a CASSCF calculation on a S=0 system. Unfortunately the prsp keyword doesn't print out any spin densities - they are all 0 - although I guess it should, based on the printed CSFs. It works just fine for similar systems with S=1/2 or S=1.

For an S=0 state, the spin density has to be 0.

Follow Ups:

Post a Followup



if B is 1s22s22p1, what is Li?



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