Date: Fri, 12 May 1995 15:41:25 -0400
From: mfrancl (Francl Michelle M)
To: srusso
Subject: protocol
X-UIDL: 800307735.010
Procedure for running CHELP-SVD
1. run "regular CHELP", i.e. set the number of centers to be fit to the number of atoms; for the list of centers, put 1 through the number of atoms
2. run the SVD on the resulting least squares matrix (A in the output)
3. using the rank estimate from the SVD as a guide, select a smaller subset of charge centers to fit to (if desired, use the QR method to select a suitable set, see the full paper for details---subset selection is important!!!)
4. re-fit the charges, re-setting the number of charge centers and the list of centers appropriately; you don't need to change the list of radii