AMBER Archive (2003)

Subject: AMBER: Re:atomic charges and internal H-bond

From: Pradipta Bandyopadhyay (pradipta_at_cgl.ucsf.edu)
Date: Tue Oct 07 2003 - 13:24:18 CDT


As Piotr pointed out spurious charge transfer is a problem. Using
a bigger basis set(and a method better than HF) can reduce the problem
(though then the charge will not be consistent with the
RESP protocol HF/6-31G*).May be you can try to get charges using
two different basis sets (and different methods) and see
how different they are.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu