Author(s)/Vendor(s): |
Gregory D. Hawkins, David J. Giesen, Gillian C. Lynch, Candee C. Chambers, Ivan Rossi,
Joey W. Storer, Jiabo Li, Tianhai Zhu, and Paul Winget
Department of Chemistry and Supercomputer Institute
University of Minnesota, Minneapolis, Minnesota
55455-0431, USA
Daniel Rinaldi
Laboratoire de Chimie Theorique
Universite de Nancy I Vandoeuvre-Nancy 54506, France
Daniel A. Liotard
Laboratoire de Physico-Chimie Theorique
Universite de Bordeaux I 33405 Talence, France
Christopher J. Cramer and Donald G. Truhlar
Department of Chemistry and Supercomputer Institute
University of Minnesota, Minneapolis, Minnesota
55455-0431, USA
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Program Description: |
AMSOL is a semiempirical quantum chemistry program that includes the
MINDO/3, MNDO, AM1, and PM3 gas-phase Hamiltonians, the CM1A, CM1P,
CM2/AM1, and CM2/PM3 charge models for calculating partial atomic
charges, the SM1-SM5.42R solvation models for calculating free
energies of solvation in water, the SM4 solvation model for
calculating free energies of solvation in alkanes, and the SM5.42R,
SM5.4, SM5.2R, and SM5.0R solvation models for calculating free
energies of solvation in any organic solvent. Most of the solvation
models are based on the AM1 and/or PM3 Hamiltonians; the SM5.2R
model is also available with the MNDO Hamiltonian. AMSOL can also
accept user-specified specific reaction parameters.
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