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$COSGMS group (optional)
The presence of this group in the input turns on the
use of the conductor-like screening model (COSMO) with
molecular shaped cavity for closed and open shell HF, DFT,
and MP2. Open shells may be high spin-restricted or any
sort of spin-unrestricted case. The energy and/or the
gradient can be computed for each of these.
The implementation of the COSMO cavity has a limit of
about 150-200 atoms. Like other limits in GAMESS, this can
be raised according to directions in the Programmer's
Reference.
EPSI = the dielectric constant, 80 is often used for H2O
This parameter must be given, except for the
perfect conductor approximation (see PRFCND).
PRFCND = perfect conductor approximation, sets EPSI
equal to infinity. Relevant only if EPSI is
not given. (default=.FALSE.)
COSRAD = the multiplicative factor for the van der Waals
radii used for cavity construction. (default=1.2)
NSPA = the number of surface points on each atomic
sphere that form the cavity. (default=92)
DISEX = parameter for the refinement of crevices
(default=10.0D+00)
OUTCHG select the method for the correction of the
outlying charge error (OCE).
= DMULTI sets the multipole expansion method.
= DBLCAV sets the double cavity method (default).
COSWRT = flag to generate the .cosmo output file, used as
input to the COSMO-RS program, from the company
COSMOlogic. A replacement output source file is
needed (full version of cosprt.src). Users need
to sign a special license agreement to enable this
option, see http://ocikbws.uzh.ch/gamess
COSWRT forces PRFCND=.T. and requires GBASIS=KTZVP
and DFTTYP=BP86, because COSMO-RS is parametrized
for use only with this specific setup.
(default=.FALSE.)
DCOSMO = flag to use the DCOSMO-RS method. This requires
reading in a supplementary .pot file, obtained
by processing COSWRT's .cosmo output with the
COSMO-RS software. (default is .FALSE.)
COSBUG = flag to turn on debugging printout.
Additional information on the COSMO model can be
found in the References chapter of this manual.
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generated on 7/7/2017