CCL Home Page
Up Directory CCL protocol
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

Modified: Mon May 22 16:00:00 1995 GMT
Page accessed 5014 times since Sat Apr 17 22:01:34 1999 GMT