Subject: Program to Calculate Delocalization Indeces (AIMDELOC)

From: "C.F. Matta" <[email-masked]>
Date: Thu, 14 Jun 2001 03:31:13 -0400 (EDT)

Hi all,

Several discussions on the CCL were concerned with the description of
delocalization between bonded atoms.  This message is to announce the
availability of a UNIX/LINUX based program called AIMDELOC that compute
the delocalization indeces between any two atoms within a molecule (bonded
or not).  The delocalisation indeces are defined in terms of the Fermi
hole within the context of the quantum theory of atoms in molecules
(AIM) developed by Bader and coworkers. 

The program input consists of the intergation files generated by the
AIMPAC suite of programs.

AIMDELOC program is available from the Quantum Chemistry Program Exchange
(QCPE) Chemistry department, Indiana University, at a small administrative
charge at:

		http://qcpe.chem.indiana.edu/

Author:	Cherif F. Matta
=======
Date of deposition at QCPE: 2001 
===========================
Program title and Number: 
=========================
AIMDELOC 01 (LNUX101): A program to calculate the localization and
delocalization indeces according to the quantum theory of
Atoms-In-Molecules (AIM)"; QCPE0802.

A detailed manual can be obtained from myself or from the web-site of
QCPE.

AIMPAC suite of programs is available free of charge at:
	
	http://www.chemistry.mcmaster.ca/aimpac/

Cheers,

Cherif
___________________________________________________________________________

  Cherif F. Matta		    	  tel. (905) 525-9140 ext. 22502
  Chemistry Department                    fax  (905) 522-2509
  McMaster University                     
  Hamilton, Ontario, CANADA L8S 4M1.        
___________________________________________________________________________