Keyword category:

Solvation: COSMO, Solvation: AMSOL

DIELEC=n.nn

Description

The DIELEC=n.nn keyword specifies the dielectric constant for SM5-organic calculations. The value of this keyword must be greater than or equal to 1.00. The file solvent.data contains values of DIELEC for 178 common organic solvents. A convenient reference for values of the dielectric constant is any recent edition of the CRC Handbook of Chemistry and Physics, published by CRC Press.

For SM5xx models with SOLVNT=GENORG, DIELEC (or EPS) is required and specifies the solvent's dielectric constant. For COSMO, DIELEC (or EPS) is optional and overrides the default dielectric constant of water (78.355).