Name

SM1 — Superseded by SM5.2, SM5.2R, SM5C, and SM5CR.

Synopsis

 SM1 

Description

SM1 is no longer available and SM5.2, SM5.2R, SM5C, or SM5CR should be used instead.

This keyword activates one of the AMSOL models contributed by D.G. Truhlar, C.J. Cramer, and G.C. Lynch. See Chapter 15, AMSOL Model Module for a more complete description of the AMSOL methods and additional dedicated keywords. By using both SM1 and AM1, the user requests a calculation in aqueous solution by the AM1-SM1 method. The actual quantities reported are the gaseous heat of formation as predicted by AM1, the aqueous free energy of solvation, and the electronic energy plus the aqueous free energy of solvation. In SM1 the accessible-surface-area parameters are independent of chemical environment and there is thus, a unique value of each surface tension for each atom type. Other than including the SM1 keyword, no modifications need be made to the standard AMPAC input file.

Abbreviation:

none

Requires:

AM1

Default value:

none