[molpro-user] converting symmetry of orbitals

Benjamin Levine levine at chemistry.msu.edu
Fri Sep 14 21:49:00 BST 2012

Dear Molpro users,
I would like to calculate a set of orbitals with symmetry enforced, and 
then open those orbitals in matrop such that they are represented in C1 
symmetry (so that I can break the symmetry of the orbitals by hand).  
Unfortunately, if I do the initial calculation without symmetry enforced 
the wavefunction breaks symmetry on its own and is not useful for my 
purposes.  Is there an easy way to convert the representation of a set 
of orbitals from a higher point group to C1?  Thanks in advance for your 


Benjamin G. Levine
Assistant Professor
Department of Chemistry
Michigan State University
East Lansing, MI

517-355-9715 x169

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