[molpro-user] converting symmetry of orbitals

Sat Sep 15 12:44:27 BST 2012

Dear Ben,
an example is attached! If your starting orbitals have very high symmetry the conversion
may may not always be exact. You can check if it is ok 
(i) by comparing the energies and 
(ii) by looking at the overlaps, e.g.

 Orbital overlap <old|new>:  < 1.1| 1.1> = 1.000000   < 2.1| 2.1> = 1.000000   < 3.1| 3.1> = 1.000000   < 4.1| 4.1> = 1.000000
                             < 1.2| 5.1> = 1.000000   < 1.3| 6.1> = 1.000000   < 2.3| 7.1> = 1.000000

If these are not equal to one there is a problem.
Best regards
Joachim Werner
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Am 14.09.2012 um 22:49 schrieb Benjamin Levine <levine at chemistry.msu.edu>:

> 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 help!
> 
> Ben
> 
> -- 
> Benjamin G. Levine
> Assistant Professor
> Department of Chemistry
> Michigan State University
> East Lansing, MI
> 
> 517-355-9715 x169
> http://levinegroup.chemistry.msu.edu/
> 
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