[molpro-user] Inactive OPTG

Yann Tambouret yannpaul at chem.bu.edu
Mon Sep 11 18:16:31 BST 2006

While running Molpro 2002.6:

I need help with an optimization. I have my geometry described by XYZ 
format, where the positions are variables.

1) When I update the variables, the integral program is NOT called 

2) When I select some of the variables used to describe the geometry as 
INACTIVE, I get the following error:

  Variable H_12X specified on INACTIVE card is not a geometry parameter

3) When choose INACTIVE,X1, for making the first atoms X position 
frozen, I get the following statement:

  Inactive card ignored

Any advice?

Yann P. Tambouret
Boston University
Department of Chemistry
590 Commonwealth Avenue
Boston, Massachusetts 02215
Phone: (617) 353 2063
Fax: (617) 353-6466
Email: yannpaul[at]chem.bu.edu

More information about the Molpro-user mailing list