[molpro-user] Wave Function Definition
tjf at rsc.anu.edu.au
Thu Apr 2 22:55:51 BST 2009
Can you give your input? I suspect a problem with the input structure
rather than the wf parameters, which look OK to my inexpert eye.
On Thu, 2009-04-02 at 11:56 -0700, Tyler Thompson wrote:
> I recently switched from Gaussian to Molpro for a number of
> calculations with ClO and BrO but have questions regarding the
> definition of the wave function. I am trying to calculate the
> optimized geometry and thermo data for the molecules.
> For ClO, I defined the wave function as wf, 25,1,1 and 25,1,3 but
> received an error stating
> ILLEGAL COMMAND: BEGINWF
> ? Error
> ? Input error
> ? The problem occurs in wfudef
> I think the problem is with the number of electrons. Should this
> number refer to the total number of electrons in the molecule or only
> to the valance electrons? Also, do I need to define open or closed
> shells for this species?
> Any help would be appreciated along with any examples that you can
> provide that way help me better learn this program.
> Tyler Thompson
> M.S. Energy Resources Engineering
> Stanford University
> tylert at stanford.edu
> Molpro-user mailing list
> Molpro-user at molpro.net
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