Subject: About the charge schemes used in gaussian98 for calculation.

From: "Ma Dicky" <[email-masked]>
Date: Mon, 25 Nov 2002 06:26:47 +0000

To Dear All:

My name is Dicky, who is a student of Chinese University of Hong 
Kong. I have some questions about the charge schemes used in calculation in 
gaussian98 that i still make it not clear.  I have run a trial before my 
formal calculation. After that i compare the 'four' charge assigning 
methods, that are NPA in NBO, chelpg, chelp and mk methods. It is quite 
strange that the result are not consistent! For example, some atoms under 
NPA show positive values in charges but while in other methods they show 
negative values! So i want to ask, Among these methods, which one is the 
best or which is better in assigning the charges for large molecules(such 
as protein or DNA)?? Also any evidence supports the choice of the charge 
schemes??  I really appreciate of your help. 
                        Thanks a lot!! 

Best regards,
Dicky

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