[molpro-user] Wave Function Definition

Tyler Thompson tylert at stanford.edu
Thu Apr 2 19:56:35 BST 2009

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

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090402/edb1ee65/attachment.html>

More information about the Molpro-user mailing list