Re: Are there analytical gradients for SCF with CD


[ Molcas user's WWWBoard ]

Posted by Ruihong Duan on September 02, 2014 at 11:26:52:

In Reply to: Are there analytical gradients for SCF with CD posted by Evgeniy on April 08, 2013 at 19:25:32:

: I wonder if there are analytical gradients for SCF/CASSCF *with CD* in Molcas 7.8 (patchlevel 047). Thanks!

I encounter the same problem as you. I wonder if you have the solution to use the analytical gradients with fast integral calcultion?

Thank you!

Ruihong




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 ]