pcm

solvent

Value	7 real numbers
	water
	acetic acid
	acetone
	acetonitrile
	acetophenone
	aniline
	anisole
	benzaldehyde
	benzene
	benzonitrile
	benzyl chloride
	1-bromo-2-methylpropane
	bromobenzene
	bromoethane
	bromoform
	1-bromooctane
	1-bromopentane
	2-bromopropane
	1-bromopropane
	butanal
	butanoic acid
	1-butanol
	2-butanol
	butanone
	butanonitrile
	butyl acetate
	butylamine
	n-butylbenzene
	sec-butylbenzene
	tert-butylbenzene
	carbon disulfide
	carbon tetrachloride
	chlorobenzene
	sec-butyl chloride
	chloroform
	1-chlorohexane
	1-chloropentane
	1-chloropropane
	o-chlorotoluene
	m-cresol
	o-cresol
	cyclohexane
	cyclohexanone
	cyclopentane
	cyclopentanol
	cyclopentanone
	cis-decalin
	trans-decalin
	decalin (cis/trans mixture)
	n-decane
	1-decanol
	1,2-dibromoethane
	dibromomethane
	dibutyl ether
	o-dichlorobenzene
	1,2-dichloroethane
	cis-dichloroethylene
	trans-dichloroethylene
	dichloromethane
	diethyl ether
	diethyl sulfide
	diethylamine
	diiodomethane
diisopropyl ether
dimethyl disulfide
dimethyl sulfoxide
n,n-dimethylacetamide
cis-1,2-dimethylcyclohexane
n,n-dimethylformamide
2,4-dimethylpentane
2,4-dimethylpyridine
2,6-dimethylpyridine
1,4-dioxane
diphenyl ether
dipropylamine
n-dodecane
1,2-ethanediol
ethanethiol
ethanol
ethyl acetate
ethyl formate
ethylbenzene
ethylphenyl ether
fluorobenzene
1-fluorooctane
formamide
formic acid
n-heptane
1-heptanol
2-heptanone
4-heptanone
n-hexadecane
n-hexane
hexanoic acid
1-hexanol
2-hexanone
1-hexene
1-hexyne
iodobenzene
1-iodobutane
iodoethane
1-iodohexadecane
iodomethane
1-iodopentane
1-iodopropane
isopropylbenzene
p-isopropyltoluene
mesitylene
methanol
2-methoxyethanol
methyl acetate
methyl benzoate
methyl butanoate
methyl formate
4-methyl-2-pentanone
methyl propanoate
2-methyl-1-propanol
2-methyl-2-propanol
n-methylaniline
methylcyclohexane
n-methylformamide (e/z mixture)
2-methylpentane
2-methylpyridine
3-methylpyridine
4-methylpyridine
nitrobenzene
nitroethane
nitromethane
1-nitropropane
2-nitropropane
o-nitrotoluene
n-nonane
1-nonanol
5-nonanone
n-octane
1-octanol
2-octanone
n-pentadecane
pentanal
n-pentane
pentanoic acid
1-pentanol
2-pentanone
3-pentanone
1-pentene
e-2-pentene
pentyl acetate
pentylamine
perfluorobenzene
phenylmethanol
propanal
propanoic acid
1-propanol
2-propanol
propanonitrile
2-propen-1-ol
propyl acetate
propylamine
pyridine
tetrachloroethene
tetrahydrofuran
tetrahydrothiophene-s,s-dioxide
tetralin
thiophene
thiophenol
toluene
tributyl phosphate
1,1,1-trichloroethane
1,1,2-trichloroethane
trichloroethene
triethylamine
2,2,2-trifluoroethanol
1,2,4-trimethylbenzene
2,2,4-trimethylpentane
n-undecane
m-xylene
o-xylene
p-xylene
xylene (mixture)
1,1-dichloroethane
1-iodopentene
1-pentyne
2-chlorobutane
benzyl alcohol
Default	None

The solvent name. It can be one of the string given in the table above, or 7 real numbers, which are: dielectric_constant refraction_index Abraham_alpha Abraham_beta abomaticity halogenicity macro_surface_tension.

radius

Value	UFF. Will use UFF atomic radii for tesselation.
	Bondi. Will use UFF atomic radii for tesselation.
Default	UFF

This determines the radius type used for tesselation. UFF is highly recommended, since Bondi radii data is not complete for some common elements, like Fe.

tss_method

Value	Swig. Will use Swig algorithm for tesselation.
	Switching. Will use Switching algorithm for tesselation.
	Sphere. Will use sphere algorithm for tesselation.
Default	Swig

The algorithm for tesselation. Swig is recommended. Sphere is useful in the study of electron transfer.

grid_accuracy

Value	An integer
	6, 14, 26, 38, 50, 86, 110
	146, 170, 194, 302, 350, 434, 590
	770, 974, 1202, 1454, 1730, 2030, 2354
	2702, 3074, 3470, 3890, 4334, 4802, 5294
Default	302