[molpro-user] electrostatic potential

Dr Seth Olsen s.olsen1 at uq.edu.au
Wed Aug 31 08:33:02 BST 2005

Hi Molpro-Users,

I am interested in knowing how Molpro may be used to evaluate the
electrostatic potential at an array of points surrounding a molecule
(for charge fitting).   I read from the Matrop manual that the
contribution from the nuclei of the molecule can be read in as an
operator EPOT and that coulomb operators can be generated from a given
density with load,COUL.  However, evaluating the potential on a grid
would then seem to require forming matrix elements for these operators
with an array of delta functions which represent the grid points, and I
cannot determine how (or indeed, if) matrop can be used to do this. 
Does anyone know?




Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


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