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Re: GU: Charges using PDC.

To: gamess-users@glue.umd.edu
Subject: Re: GU: Charges using PDC.
From: Patrick Bultinck <Patrick.Bultinck@rug.ac.be>
Date: Tue, 16 Apr 1996 09:35:38 +0200 (DFT)
Delivery-date: Tue, 16 Apr 1996 17:19:03 -0400
In-reply-to: <Pine.A32.3.91.960415134826.30775A-100000@spider.usp.br>
Reply-to: gamess-users@glue.umd.edu
Sender: owner-gamess-users@glueserv1.umd.edu

Dear,

PTSEL = GEODESIC provides (my huble opinion) the least 
rotation/translation dependant charges.

CONSTR : Should at least be CHARGE. The more constraints you put in, the 
greater the RMS may get.

CHELPG : Breneman & Wiberg, J. Comp. Chem., Vol. 8 (1987) p.361
GEODESIC : Spackman, to be published in J. Comp. Chem., (1996) I believe 
it appeared in january or feb. issue (have only a preprint yet).


*****************************************************************************
Patrick Bultinck			Macrocycles Quantum Chemical
Ph. D. Student				Calculations
Dept. Inorganic & Physical Chemistry 
University of Ghent			Tel. Int'l code/32/9/264.44.44
Krijgslaan 281 (S-3)			Fax. Int'l code/32/9/264.49.83
9000 Gent				E-mail : Patrick.Bultinck@rug.ac.be
Belgium					http://allserv.rug.ac.be/~pbultink/
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References:
- GU: Charges using PDC.
  - From: Sergio Emanuel Gelembeck <segalemb@usp.br>

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