Keyword category:

Solvation: COSMO, Solvation: AMSOL

Description

NSPA determines the number of segments used to define the solvent grid. The actual number of segments is dependent upon a NSPA-dependent iterative procedure and so may not match NSPA. A larger value of NSPA will improve the accuracy of the calculation but is more time consuming. Values of NSPA smaller than 6 or greater than 300 are not allowed. The recommended range for NSPA is between 12 and 92. By default, NSPA is 90. See Chapter 13, COSMO Solvation Model for more details.

See also: