van der Waals radii used in Spartan (answer)

 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
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