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

Specifies the solvent name. It can be either a predefined string listed in the table above, or a set of seven real numbers representing: dielectric_constant, refraction_index, Abraham_alpha, Abraham_beta, abomaticity, halogenicity, macro_surface_tension.

radius

Value	UFF: Uses UFF atomic radii for tessellation.
	Bondi: Uses Bondi atomic radii for tessellation.
Default	UFF

Determines the type of atomic radii used for tessellation. UFF is highly recommended, as Bondi radii data is incomplete for some common elements, such as Fe.

tss_method

Value	Swig: Uses the Swig algorithm for tessellation.
	Switching: Uses the Switching algorithm for tessellation.
	Sphere: Uses the Sphere algorithm for tessellation.
Default	Swig

Specifies the algorithm used for tessellation.
Swig is recommended for general purposes, while Sphere is useful for studies involving electron transfer.

grid_accuracy

Default

None

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