SM5CR 

Description

The keyword SM5CR causes a calculation using the SM5CR model to be performed. See Chapter 15, AMSOL Model Module for more details. SM5CR is the same as SM5C 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. A keyword specifying a semiempirical Hamiltonian should be used. Currently the supported Hamiltonians for SM5C are PM3, PM3-D3H4, AM1, AM1-D3H4, AM1-FS2, MNDO, MNDOC, or MNDOD (i.e. MNDO/d).

The paper by Dolney et. al. referenced in Chapter 15, AMSOL Model Module indicates that the default COSMO values of the NSPA and DISEX keywords should be changed to NSPA=90 and DISEX=4.0 for SM5C calculations. Use of the SM5C keyword causes these values to be adopted automatically; NSPA and DISEX need not be specified when using the SM5C keyword.

The SOLVNT keyword must be used along with SM5CR to specify the solvent and its parameters. See SOLVNT for more details about solvent options.

See also:

SM5C, SOLVNT, 1SCF.