[molpro-user] Electrostatic potential on a Grid

[Dr Seth Olsen]

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...


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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