[molpro-user] electrostatic potential

[Dr Seth Olsen]

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?

Cheers,

Seth 

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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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