SM5C 

Description

The keyword SM5C requests a calculation using the SM5C model, which was described in Chapter 15, AMSOL Model Module. The SM5C model is used to calculate solvation effects when geometry optimization in solution is desired. Hence, the 1SCF keyword should not be used. By default, the solute geometry is optimized in solution using COSMO analytic gradients. If numerical gradients are desired, the keyword DERINU may be specified. 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 should not be specified when using the SM5C keyword.

The SOLVNT keyword must be used along with SM5C to specify the solvent and its parameters. See SOLVNT for more details about solvent options.

See also:

SM5CR, SOLVNT