VDW(text)

In a COSMO calculation (keyword ESP=78.4), the Van der Waals radii of atoms can be set or changed by use of VDW. The format of the command is:

VDW(<chemical symbol1>=n.nn;<chemical symbol2>=n.nn;<chemical symbol3>=n.nn;...)

For example, VDW(Cl=2.33;Br=2.50) would override the default values of the van der Waals radii of chlorine and bromine (1.65 and 1.80, respectively).
 

By default, the COSMO VdW radius is 117% of the default VdW radius.
 

Where radii specific for various methods are available, they are used.  Radii available are:

Table 1: Default radii (Angstroms) used in COSMO

I

II

 

III

IV

V

VI

VII

H
1.08

 

 

Li
1.80

Be

B

C
1.53

N
1.48

O
1.36

F
1.30

Na
2.30

Mg

Al
2.05

Si
2.10

P
1.75

S
1.70

Cl
1.65

K
2.30

Ca
2.75

 

Transition Metals
(none)

Ga

Ge

As

Se

Br
1.80

Rb

Sr

In

Sn

Sb

Te

I
2.05

Cs

Ba

Tl

Pb

Bi