Re: A problem with the CHARGE keyword in RASSCF?


[ Molcas user's WWWBoard ]

Posted by Andy Kerridge on July 24, 2008 at 16:01:13:

In Reply to: Re: A problem with the CHARGE keyword in RASSCF? posted by Jellby on July 24, 2008 at 12:18:06:

: : I need to perform a CASSCF calculation on an charged system using MOLCAS 6.4, but when using the charge keyword, as specified in the manual, I receive the error:

: I believe the CHARGE keyword was not available for RASSCF in Molcas 6.4, you have to specify the number of active electrons and inactive orbitals...

: Thanks, that worked. The MOLCAS 6.4 manual does claim that CHARGE exists as a RASSCF keyword though.




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 ]