[molpro-user] selection of CAS

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri Sep 6 16:01:40 BST 2013

Yes, that can be done with FREEZE: http://www.molpro.net/info/2012.1/doc/manual/node225.html
On 5 Sep 2013, at 10:03, A.Zech at stud.uni-heidelberg.de wrote:

>  Is there a way to keep the CAS orbital selection (after ROTATE) constant during the wavefunction optimization?

Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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