[molpro-user] Wave Function Definition

[Terry Frankcombe]

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. 
> 
> 
> Thanks,
> Tyler Thompson
> 
> 
> M.S. Energy Resources Engineering
> Stanford University
> tylert at stanford.edu
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