From rabe@fu-berlin.de  Wed Sep 17 05:24:48 1997
Received: from ki1.chemie.fu-berlin.de  for rabe@fu-berlin.de
	by www.ccl.net (8.8.3/950822.1) id EAA16113; Wed, 17 Sep 1997 04:38:08 -0400 (EDT)
Received: by ki1.chemie.fu-berlin.de (Smail3.1.28.1)
	  from fermi.chemie.fu-berlin.de (160.45.26.7) with smtp
	  id <m0xBFcV-0000shC>; Wed, 17 Sep 97 10:37 MEST
Received: by fermi.chemie.fu-berlin.de (Smail3.1.28.1)
	  from Fermi.Chemie.FU-Berlin.DE (127.0.0.1) with smtp
	  id <m0xBFcS-0001BMC>; Wed, 17 Sep 97 10:37 MEST
Sender: rabe@www.ccl.net
Message-ID: <341F96E4.19A1@fu-berlin.de>
Date: Wed, 17 Sep 1997 10:37:56 +0200
From: Bjoern Rabenstein <rabe@fu-berlin.de>
Organization: Freie Universitaet Berlin, Germany
X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22)
MIME-Version: 1.0
To: Computational Chemistry Mailing List <chemistry@www.ccl.net>
Subject: van der Waals radii used in Spartan (answer)
Content-Type: text/plain; charset=us-ascii
Content-Transfer-Encoding: 7bit


Hi CCLers!

Thanks to Liang Lou from Wavefunction I know now the parameter values
for electrostatic potential fit used in Spartan. Could by, that someone
else is interested in those values, so I post them to the list:

Liang Lou:
> (1) the "upper bond" is 5.0 angs for dft and 5.5 angs for ab initio and 
> semiempirical. 
(i.e., the maximum distance for grid points to be included in the
calculation)


> (2) the vdW radii up to Xe: 

(within those radii the grid points are excluded from calculation) 

> /* 
>    tableof van der Waals radius of atoms in Angstroms, sp_property/chelp.f 
>    RVdW[0] = 0.0
> */
>   double RVdW[] = {0.0,
>               1.20,                              1.40,
>               1.82,1.78,1.74,1.70,1.55,1.52,1.47,1.54,
>               2.27,2.22,2.16,2.10,1.80,1.80,1.75,1.88,
>               2.75,2.57,
>                    2.56,2.54,2.52,2.50,2.48,2.46,2.44,2.42,2.41,2.40,
>                         2.40,2.10,1.85,1.90,1.85,2.02,
>               3.10,2.80,
>                    2.77,2.74,2.71,2.68,2.65,2.62,2.59,2.56,2.53,2.51,
>                         2.50,2.20,2.10,2.06,1.98,2.16,

Have a nice day!

-- 
            Bjoern Rabenstein * PhD student * Freie Universitaet Berlin
 Inst. f. Kristallographie * AG Knapp * Takustrasse 6  * D-14195 Berlin
                        [phone] +49-30-838-3484   [fax] +49-30-838-3464
 [email] rabe@fu-berlin.de  [WWW] http://www.chemie.fu-berlin.de/~rabe/