Keyword category:

Solvation: AMSOL

SM5.2R

Description

The keyword SM5.2R causes a calculation using the SM5.2R model to be performed. See Chapter 14, AMSOL Model Module for more details. SM5.2R is the same as SM5.2 except that the geometries are rigid, that is, the molecule is not reoptimized in the liquid phase. Because the geometries are not optimized, the keyword 1SCF should be included on the command line. Further, a keyword specifying a semiempirical Hamiltonian should be used. Currently the supported Hamiltonians for SM5.2R are PM3, MNDO, AM1, and MNDO/d. (Note: the keyword for the MNDO/d Hamiltonian is MNDO/d).

The SOLVNT keyword must be used along with SM5.2R to specify the solvent and its parameters. See SOLVNT for more details about solvent options.

See also:

SM5.2, SOLVNT, 1SCF.