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Keyword category:

Solvation: COSMO, Solvation: AMSOL

DELSC

DELSC — Specify the effective molecular radius of the desired solvent.

Usage

DELSC=n.n

Description

DELSC is the radial distance in Angstroms between the surface accessible to the centers of solvent molecules and the surface accessible to solvent charges. By default, DELSC is the same as RSOLV but it may be explicitly set to n.n using this keyword. The allowed values are 0.1 Angs < DELSC < RSOLV + 0.5 Angstroms. See Chapter 13, COSMO Solvation Model for more details.

Abbreviation:

none

Requires:

SM5C, SM5CR, or COSMO

Required by:

none

Default value:

Use value from RSOLV (which is 1.0 by default)

See also:

COSMO
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