[molpro-user] selection of CAS

[Peter Knowles]

Provided you know which orbitals you want to move in/out of the active space, this can be achieved with the ROTATE directive - see http://www.molpro.net/info/2012.1/doc/manual/node240.html
Peter

On 23 Aug 2013, at 14:38, A.Zech at stud.uni-heidelberg.de wrote:

> Hello all,
> 
> i would like to exclude a single orbital from a certain CAS. In my case i used
> the following B1 and A2 orbitals (molecule has C2v symmetry, lies in yz-plane):
> 1.2
> 2.2
> 3.2
> 4.2
> ---
> 1.4
> 2.4
> For some normal modes the symmetry gets reduced to Cs. My problem now is that i can't use the same CAS anymore since the order of orbitals gets mixed up.
> The order in A'' is then:
> 1.2  [former 1.2]
> 2.2  [former 1.4]
> 3.2  [former 2.2]
> 4.2  [former 2.4]
> 5.2  [former 3.2]
> 6.2  [former 3.4]*
> 7.2  [former 4.2]
> Following the molpro syntax for OCC and CLOSED, it's not possible to get the same CAS without including 6.2 [formerly 3.4], which i marked with an asterisk.
> Is there any possibility to exclude that orbital from the active space, maybe with the ORBITAL directive?
> 
> Best regards,
> 
> Alexander Zech
> 
> 
> 
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--
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