AMBER Archive (2005)

Subject: Re: AMBER: ANTECHAMBER & DIVCON

From: David A. Case (case_at_scripps.edu)
Date: Thu Jan 27 2005 - 19:12:23 CST

On Wed, Jan 26, 2005, Vineet Pande wrote:

> I have been using AM1-BCC charge models by invoking ANTECHAMBER...I have a
> question- Does DIVCON also geometry-optimize the supplied molecule before
> generating AM1-BCC charges, or it just performs an SCF calculation on the
> geometry.

It does a geometry optimization first.

...dac

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