Subject: CHELP-SVD Code available for charge fitting

From: <[email-masked]>
Date: Fri, 19 May 1995 12:54:39 -0400

CHELP-SVD is now available at the Bryn Mawr College gopher
(gopher.brynmawr.edu).  Look under Academic Departments/Chemistry/CHELP

This code is a modification of CHELP (Chirlian, L.E.; Francl, M.M. QCPE 
1987, 7,  39).  CHELP-SVD will find potential derived charges for molecules
using as input the molecular wavefunction.   CHELP-SVD will do  a
preliminary fit, determine the rank of the least squares matrix for the
fit, select an appropriate subset of atoms to which charges can be assigned
based on that rank estimate and then refit the selected set of charges.

A description of the methods incorporated into CHELP-SVD can be found in
"Charges Fit to Electrostatic Potentials II:  Can Atomic Charges be
Unambiguously Fit to Electrostatic Potentials?" by C. Carey , L.E.
Chirlian, D. M. Gange and M.M. Francl which has been accepted in the
Journal of Computational Chemistry and "Charges Fit to Electrostatic
Potentials", L.E. Chirlian and M.M. Francl, J. Comp. Chem. 8, 894 (1987).  

A one page summary of the most recent paper is available on the gopher.

I would be happy to answer any questions about CHELP-SVD or the code.

Michelle M. Francl
Associate Professor of Chemistry
Bryn Mawr College
Bryn Mawr, PA 19010

Phone:  610-526-5108
FAX:  610-526-5086
Internet: [email-masked]