[molpro-user] Wave Function Definition

[frornell at usp.br]

Hi, Tyler

Unless you are interested in excited states, your molecules have a 2Pi  
ground state, which implies that you should correct your wf symmetry  
in your input.

Also, if you want the best calculations in the literature on the  
halogen oxides, we should look at the work below (and references  
therein). In fact, it gives you a chance to check the correctness of  
the results you generate with Molpro.

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO,  
and Their Anions
Kirk A. Peterson*, Benjamin C. Shepler, Detlev Figgen and Hermann Stoll
J. Phys. Chem. A, 2006, 110 (51), pp 13877?13883

Good luck.
Fernando


Citando Tyler Thompson <tylert at stanford.edu>:

> 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
>