UHF orbitals

James A.J. Fitzpatrick j.fitzpatrick at bristol.ac.uk
Wed Jun 5 11:59:01 BST 2002

Dear Molpro Users,

I am trying to get UHF orbitals into molden using the put command, I get 
a molden file, but the occupation numbers and orbital eigenvalues appear 
not to be included in the dump, and the orbitals are not sorted.

Any help on information would be greatly appreciated.

Thanks in advance,
James Fitzpatrick.

James A.J. Fitzpatrick
Laser Chemistry and Dynamics Group
School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK.
Telephone (Office) : +44 117 928 9938,
Telephone (Lab)    : +44 117 928 8187
Fax : +44 117 925 0612

E-mail : j.fitzpatrick at bris.ac.uk
Web    : http://www.chm.bris.ac.uk/~chjajf

More information about the Molpro-user mailing list