[molpro-user] RASSCF - Defining active space

David Ambrosek ambrosek at chemie.fu-berlin.de
Mon Jun 6 18:05:08 BST 2005

Dear Molpro Users,

I have run an scf calculation on a large molecule and have analyzed 
the orbitals. This was done in order to pick the orbitals that I would 
like to have in my active space, since I can not do a complete active 
space calculation. Now I would like to run a RASSCF 
calculation using the program 'multi' with the orbitals I have picked 

The occupied orbitals are defined via OCC so I included


for the A' and A'' symmetries in the Cs point group. The closed orbitals 
which do not form part of the active space was written as


Now I would like to tell the program that my active space in the A' 
symmetry is composed of 9 orbitals, and that for the A'' is composed of 5. 
On top of that I would like to define the orbitals that make up that 
active space. How do I do this?

Thank you in advance for the help,

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