[Columbus] (no subject)

[Hans Lischka]

Dear Andy,

this is a late reply to your e-mail. One reason that the FCORE option is 
not available anymore is that it is really not needed. We only did it 
once for comparison reasons exactly as Ron said, but it was quite 
tedious. You do not loose anything in efficiency by having the core 
orbitals included at the mcscf level.

Best regards, Hans

Andy Young wrote:
> Hello Everybody!
> 
> I was wondering why the "FCORE" option in the mcscf
> has been disabled.  The mcscf.txt file in docs/fulldoc
> says that it was disabled but it does not indicate why
> or if it can be re-enabled.
> 
> Many thanks!
> Andy 
> 
> 
> 		
> __________________________________ 
> Yahoo! Mail - PC Magazine Editors' Choice 2005 
> http://mail.yahoo.com
> _______________________________________________
> Columbus mailing list
> Columbus at osc.edu
> http://email.osc.edu/mailman/listinfo/columbus
> 


-- 
Hans Lischka
Institute for Theoretical Chemistry
University of Vienna
Waehringerstrasse 17
A-1090 Vienna, Austria
Tel.: +43-1-4277-52757
Fax: +43-1-4277-9527
E-mail: hans.lischka at univie.ac.at
Web: http://homepage.univie.ac.at/hans.lischka