AMBER: Re:atomic charges and internal H-bond

From: Pradipta Bandyopadhyay <>
Date: Tue, 7 Oct 2003 11:24:18 -0700 (PDT)

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.

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Received on Tue Oct 07 2003 - 19:53:00 PDT
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