Variable containing gradients

Paulo E. Abreu paulo at
Wed Apr 19 14:11:33 BST 2000

Hello there,
I need to calculate the gradient of the energy with respect to the
nuclear coordinates.
I know that this can be done with the force command, but I was wondering
if it is
stored in some variable. I couldnt find anything in the manual about it.

I know i can get it post processing the output file, but if the file
exists then it
would spare me some time and trouble.

Paulo E. Abreu
Theoretical and Computational Group
Dep of Chemistry
University of Coimbra

More information about the Molpro-user mailing list