Subject: atomic charges

From: [email-masked] (Jonathan Baell)
Date: Tue, 27 Sep 94 10:15

Chuck

I believe the ESP subroutine of MOPAC 6 uses the "deorthogonalization" 
technique of Besler, Merz and Kollman (J.Comp.Chem. 11, 431-439 (1990)).  
They found that it was "possible to obtain 6-31G* quality point charges 
by simply scaling the MNDO ESP charges", as the correlation between the 
two was very good.  The introduction of this paper covers a lot of 
background/history on electrostatic calculations.

A quasi-recent issue of J. Comp.-Aided Mol. Design (vol. 5 (1991)) was 
devoted to electrostatics, and a future issue was then envisaged, but I 
haven't kept up with it.

I didn't see Feng Zhou's message: if you have the email address, perhaps 
you could forward this message?

Jonathan Ball

+----------------------------------------------------------------------+
                  Dr Jonathan Ball
                  Senior Research Scientist
                  CSIRO,  Division of Animal Health                    
                  Private Bag 1, Parkville, Victoria 3052, Australia 
                  Internet email: [email-masked]               
                  Tel: +61 3 342-9782   Fax: +61 3 347-4042            
+______________________________________________________________________+