[molpro-user] Problems with defining singlet-A" states

Evans, Dr C.J. cje8 at leicester.ac.uk
Tue Nov 15 10:13:16 GMT 2005


I trying to do a simple UHF calculation using molpro on the singlet-A" (1-A") state of a particular molecule. The question is how do I define wf. If I just put wf,36,2,0 I get a error. I know how to this in GAUSSIAN and GAMESS, I can just simply swap two beta orbitals (e.g. 1-A' for a 1-A") to give me a overall symmetry of 1-A" - can I do this in MOLPRO - the manual isn't all that clear about swapping orbitals.

Thanks for your help.


Dr Corey Evans
Department of Chemistry
University of Leicester
Leicester, LE1 7RH, UK

phone (office): +44 (0)116 252 3985 
Fax.          : +44 (0)116 252 3789

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