From MEZEI@msvax.mssm.edu  Thu Jan 14 08:28:58 1993
Date: 14 Jan 1993 13:28:58 -0500 (EST)
From: MEZEI@msvax.mssm.edu
Subject: High order multipole interactions
To: chemistry@ccl.net
Message-Id: <01GTIE1X2YVQ000GSM@msvax.mssm.edu>



QCPE recently accepted my program package MAXWELL as QCPE 637.
The programs calculate electrostatic interactions of either a
finite set or of a crystal of polarizable molecules. The molecular
charge distributions are characterized by a multipolar expansion in
the form of general directional derivatives, based on the formalism
of Maxwell. The package can also obtain multipole moments of
arbitray order from a one-determinental Gaussian wave function. For
crystals the permanent multipole contribution is calculated with
E.S. Campbell's generalization of the Ewald method to lattices of
multipoles of arbitrary order. Calculation of energy contributions
in the form of inverse distance power terms is also provided for. 

Mihaly Mezei
Department of Physiology and Biophysics,
Mount Sinai School of Medicine, CUNY
(212) 241-2186
MEZEI@MSRCVAX.BITNET
MEZEI@MSVAX.MSSM.EDU
MEMMS@CUNYVM.CUNY.EDU