Ab initio quality electron densities and electrostatic potentials
- From: "S. R. Gadre" <gadresr007 |-at-|
- Subject: Ab initio quality electron densities and electrostatic
- Date: Wed, 10 Jul 2002 02:22:28 +0000
Dear Colleagues :
This is update of a mail sent about 6 months' ago.
WE have developed a program for geeting ab initio quality molecular
densities, MED (typical error at any point being less than 0.5 per
and electrostatic potentials, MESP (typical error at any point being
than 1.5 per cent). The program has been tested for molecules
about 1000 atoms.
The MESP thus generated could be used for studying weak intermolecular
interactions with small molecules.
Anyone interested in applying it to a chemical/biological problem?
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