[molpro-user] selection of CAS

A.Zech at stud.uni-heidelberg.de A.Zech at stud.uni-heidelberg.de
Fri Aug 23 14:38:12 BST 2013

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  
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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