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 |
|
|
|||||
Li |
Be |
B |
C |
N |
O |
F |
|
Na |
Mg |
Al |
Si |
P |
S |
Cl |
|
K |
Ca |
Transition Metals |
Ga |
Ge |
As |
Se |
Br |
Rb |
Sr |
In |
Sn |
Sb |
Te |
I |
|
Cs |
Ba |
Tl |
Pb |
Bi |
|
|