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.