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\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and the drf90 pages.

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to be updated soon
SOLVENT block/namelist for solvent parameters
In principle, if the name of the solvent is one of the tabulated ones, all one would have to specify is SOLNAM. Then all parameters (like Polarizability, Mass, Density, Dielectric Constant) will be taken from tabulated values.
Parameter Description Default value
SOLNAM Name of solvent. Options:
- 1,2-DIMETHOXYETHANE
- 1,4-DIOXAN
- 2-METHOXYETHANOL
- ACETIC ACID
- ACETONE
- ACETONITRIL
- ACETOPHENON
- BENZENE
- CARBON DISULPHIDE
- CARBON TETRACHLORIDE
- CHLOROFORM
- CYCLOHEXANE
- DICHLOROMETHANE
- DIETHYL ETHER
- DIMETHYL ACETAMIDE
- DIMETHYL FORMAMIDE
- DIMETHYL SULPHOXIDE
- DMSO
- ETHANOL
- ETHYL ACETATE
- ETHYLENE GLYCOL
- FORMAMIDE
- HEXANE
- ISOPROPANOL
- METHANOL
- N-HEXANE
- N-METHYLFORMAMIDE
- N-METHYLACETAMIDE
- NITROBENZENE
- NITROMETHANE
- PROPANOL
- PYRIDINE
- T-BUTANOL
- TETRAHYDROFURAN
- VACUUM
- WATER
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ALFSOLV Molecular polarizability of the solvent (a.u.) 9.67 (Water)
FREEVOL Free volume ratio 0.5236
RADSOLV Molecular radius of solvent (Bohrs ; spherical from macroscopic density) 3.64 (Water)
SOLVDENS Macroscopic density of solvent (kg/l) 0.9982 (Water)
SOLVMASS Molecular mass of solvent (amu) 18.015 (Water)