MOLPRO

52 THE COSMO MODEL 370
52 THE COSMO MODEL
The Conductor-like Screening Model (COSMO) (A. Klamt and G. Schüürmann, J. Chem. Soc.
Perkin Trans. II 799-805 (1993)) is currently available for HF (RHF,UHF) and DFT (RKS,UKS)
energy calculations and the corresponding gradients.
The COSMO model is invoked by the COSMO card:
COSMO[,option 1 =value 1 , option 2 =value 2 ,...]
where option can be
NPPA size of the underlying basis grid. The value must satisfy: value =
10 × 3 k × 4 l + 2 (default = 1082; type integer).
NSPA
CAVITY
EPSILON
DISEX
ROUTF
PHSRAN
AMPRAN
RSOLV
MAXNPS
number of segments for non hydrogen atoms. The value must satisfy:
values = 10 × 3 k × 4 l + 2 (default = 92; type integer).
the intersection seams of the molecular surface are closed (1) or open
(0) (default = 1; type integer).
dielectric permittivity (default = -1.d0, which means ε = ∞; type real)
distance criteria for the A-matrix setup. Short range interactions (segment
centre distances ¡ DISEX × mean atomic diameter) are calculated
using the underlying basis grid. Long range interactions are
calculated via the segment centres (default = 10.d0; type float).
factor used for outer cavity construction. The radii of the outer cavity
are defined as: ri
out = r i + ROUT F × RSOLV (default = 0.85d0; type
float)
phase offset of coordinate randomization (default = 0.d0; type float)
amplitude factor of coordinate randomization (default = 1.0d-5; type
float)
additional radius for cavity construction (default = -1d0, the optimized
H radius is used; type float).
maximal number of surface segments (default = -1, will be estimated;
type integer).
It is recommended to change the default values for problematic cases only.
By default the program uses optimized radii if existent and 1.17×vdW radius else. The optimized
radii [Å] are: H=1.30, C=2.00, N=1.83, O=1.72, F=1.72, S=2.16, Cl=2.05, Br=2.16,
I=2.32. Own proposals can be given directly subsequent to the cosmo card:
RAD,symbol, radius
where the radius has to be given in Å.
Example:
cosmo
rad,O,1.72
rad,H,1.3
Output file: