Keyword category:

Solvation: AMSOL

SM5.2

Description

The keyword SM5.2 requests a calculation using the SM5.2 model, as described in Chapter 14, AMSOL Model Module. The SM5.2 model uses the same parameters as the SM5.2R model but is used when geometry optimization in solution is desired. Hence, the 1SCF keyword should not be used with SM5.2. Further, a keyword specifying a semiempirical Hamiltonian should be used. Currently the supported Hamiltonians for SM5.2 are PM3, MNDO, AM1, and MNDO/d. (Note: the keyword for the MNDO/d Hamiltonian is MNDOD).

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

See also:

SM5.2R, SOLVNT