[molpro-user] Electrostatic potential on a Grid

Dr Seth Olsen s.olsen1 at uq.edu.au
Thu Sep 1 03:01:18 BST 2005

Hi Molpro-users,

I have found documentation online that the ability to calculate the
electrostatic potential on a grid exists as of molpro 2002.2.  However,
the keywords that it specifies are not to be found in the user
documentation.  Specifically, I am speaking of the keyword 'potential'
which the documentation I have found
(http://www.molpro.net/info/current/doc/README_2002.3) indicates should
be used in conjunction with the cube or gopenmol directives.  I cannot
find 'potential' documented in the manual - the only use of the keyword
that I can find is in connection with the exchange-correlation potential
in DFT, and unrelated.  

Alternatively, is POT the property that I want?  I had previously
assumed that this was the bare nucleus electrostatic potential operator...




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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