AMSOL an SCF Program Incorporating Free Energies in Aqueous Solution and Semiempirical Change Models.

AMSOL is a semiempirical quantum chemistry program that includes the MINDO/3, MNDO, AM1 and PM3 Hamiltonians, charge models for calculating partial atomic charges, SM1+SM3.1 solvation models for calculating free energies of solvation in water, and the SM4 solvation model for calculating free energies of solvation in alkenesq Geometry optimization is possible in both gas phpse and solution.

See Giesen, Storer, Cramer and Truhlar; J. Am. Chem. Soc. 1995, 117, 1057-1068.

AMSOL 6 will have all those capabilities plus it will have the following new options:

• SM5.4/A and SM5.4/P models for free partial atomic charges in water or in any organic solvent.
• SM5.0 model for very fast solvation energy calculations in water.