Subject: van der Waals radii used in Spartan (answer)

From: Bjoern Rabenstein <[email-masked]>
Date: Wed, 17 Sep 1997 10:37:56 +0200

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] [email-masked]  [WWW] http://www.chemie.fu-berlin.de/~rabe/