[molpro-user] Wave Function Definition

Kirk Peterson kipeters at wsu.edu
Thu Apr 2 21:33:43 BST 2009


from this error it looks like you've got a different syntax problem.   
Could you send along your input?  In general the wf command requires  
all the electrons (except for any that have been replaced by an ECP).   
You only need a closed or open directive if the occupation is ambiguous.


PS - the manual has lots of examples :^)

On Apr 2, 2009, at 11:56 AM, 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
>  ? 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.
> Thanks,
> Tyler Thompson
> M.S. Energy Resources Engineering
> Stanford University
> tylert at stanford.edu
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

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