[molpro-user] Spherical MO coefficients in Molden output

Tatiana Korona tania at tiger.chem.uw.edu.pl
Sat Sep 6 14:26:24 BST 2014


Does your molecule has some symmetry? Then you can have SAOs in molpro (symmetry 
adapted AOs) and primitive AOs in molden.

Best wishes,


On Wed, 3 Sep 2014, Alan Chien wrote:

> Hello all,
> I'm trying to print out MO coefficients in Molpro, and use "orbprint, 20"
> as well as the "put,molden..." statement.
> However, looking at the molden file, I see more coefficients than there are
> AOs.
> I've determined the cause to be the fact that Molpro works with spherical
> orbitals, but then outputs coefficients of cartesian orbitals in the molden
> file.
> Is there an option to get Molpro to output coefficients for spherical
> orbitals in molden?
> Thanks for any insight,
> ALan Chien

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND

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