Subject: Atomic Integrations

From: "Richard Bone" <[email-masked]>
Date: 28 Jul 1994 15:33:39 -0800

Subject:      Atomic Integrations

I am not sure that this exactly answers the recent request but the 
AIMPAC suite of programs from Richard Bader's group at McMaster
Univ. in Hamilton, Ontario Canada, contains a couple of devices for
numerical integration of atomic densities.  The prerequisite is a 
".wfn" file from a prior ab initio calculation.  The methods of 
integration are rather complicated  because of the way in which the
atomic boundaries are defined.  All the theory behind the methods
can be found in the "Theory of Atoms in Molecules".  The programs
yield other useful information such as atomic charges and other
integrated properties.

The programs can be obtained free from Prof. Bader
E-mail:   [email-masked]

The same theory has also been implemented in program-form by
Prof. Cioslowski at Florida State, but I do not know if his programs
are immediately available.  I have heard that his contributions will
soon be included in the Gaussian program suite.

Richard Bone

__________________________________________________________
 
 Richard G. A. Bone, PhD.
 Computational Chemist
 Terrapin Technologies, Inc.     
 
 South San Francisco
 USA
 
 E-mail  [email-masked]