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$DISREP group (optional)
This group controls evaluation of the dispersion and
repulsion energies by the empirical method of Floris and
Tomasi. The group must be given when IDISP=1 in $PCM,
whenever the solvent is not water. Only one of the two
options ICLAV or ILJ should be selected. Due to its lack
of parameters, almost no one chooses ILJ.
ICLAV = selects Claverie's disp-rep formalism.
= 0 skip computation.
= 1 Compute the solute-solvent disp-rep interaction
as a sum over atom-atom interactions through a
Buckingham-type formula (R^-6 for dispersion,
exp for repulsion). (default)
Ref: Pertsin-Kitaigorodsky "The atom-atom
potential method", page 146.
ILJ = selects a Lennard-Jones formalism.
= 0 skip computation. (default)
= 1 solute atom's-solvent molecule interaction is
modeled by Lennard-Jones type potentials, R^-6
for dispersion, R^-12 for repulsion).
---- the following data must given for ICLAV=1:
RHO = solvent numeral density
N = number of atom types in the solvent molecule
NT = an array of the number of atoms of each type in a
solvent molecule
RDIFF = distances between the first atoms of each type
and the cavity
DKT = array of parameters of the dis-rep potential for
the solvent
RWT = array of atomic radii for the solvent
The defaults are appropriate for water,
RHO=3.348D-02
N=2
NT(1)=2,1
RDIFF(1)=1.20,1.50
DKT(1)=1.0,1.36
RWT(1)=1.2,1.5
DKA = array of parameters of the dis-rep potential for
the solute. Defaults are provided for some common
elements:
H: 1.00 Be: 1.00 B: 1.00 C: 1.00
N: 1.10 O: 1.36 P: 2.10 S: 1.40
RWA = array of atomic radii for the solute to compute
dis-rep. Defaults are provided for some common
elements:
H: 1.20 Be: 1.72 B: 1.72 C: 1.72
N: 1.60 O: 1.50 P: 1.85 S: 1.80
Other elements have DKA and RWA values of 0.0 and so must
be given in the input deck, or the dispersion/repulsion
energy will be 0. For EFP/PCM calculations, only QM atoms
need DKA and RWA values to calculate the DIS-REP energy.
---- the following data must given for ILJ=1:
RHO = solvent numeral density
EPSI = an array of energy constants referred to each atom
of the solute molecule.
SIGMA = an array of typical distances, relative to each
solute atom
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generated on 7/7/2017