Subject: Q: optimization and point charges?

From: Artem Masunov <[email-masked]>
Date: Fri, 02 Aug 1996 16:14:09 -0400 (EDT)

Dear All,
	To study electrostatic component of intermolecular interaction
I would like to do (partial) geometry optimization in the presence of
background point charges. Unfortunately, Gaussian94 does not have this
option. 
	Gaussian94 is not supposed to optimize in uniform electric field
also, but in fact it does. Keeping this in mind, I run optimization with
background point charges. The first step seemed to work fine, generated
new geometry and derivatives, etc. Nevertheless, at the second step point
charges disappeared and eventually the geometry converged back to where I
started. I suspect, Gaussian94 does not pass the information about 
point charges to some COMMON blocks, so they do not survive at the
following steps of optimization route.
	Is there some Gaussian94 guru who can suggest me where to look or
have alternative opinion on what is happening?
	Any opinions/pointers on geometry optimization in the presence of
background point charges will be much appreciated.

Sincerely,
Artem

>      __   _________
>     /  \ /  _   _  \   Artem Masunov - [email-masked]
>    /    \\  \\  \\  \       Chemistry Department, Hunter College
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