[molpro-user] counterpoise corrections
kipeters at wsu.edu
Wed Jul 9 15:45:51 BST 2014
I don't know why there would be such a restriction. This simple input for CO,
C 0.0 0.0 0.0
O 0.0 0.0 2.132
works just fine. Perhaps it doesn't like the xmol type cartesian input.
On Jul 8, 2014, at 11:19 AM, Shepard, Christopher <chris.shepard at richmond.edu> wrote:
> Dear users,
> I am attempting to run a counterpoise correction on an already optimized benzene dimer cation using Cartesian coordinates as my input geometry. However from the Molpro manual section 10.7 it appears the only way to run these calculations is by using a z-matrix geometric input. Is it possible to run counterpoise corrections with Cartesian coordinates, and if so any hints for the calculation would be much appreciated!
> Thank you, Chris Shepard
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