Analytical Gradients of a Self-Consistent Reaction-Field Solvation Model Based on CM2 Atomic Charges
Zhu, T.; Li, J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.
J. Chem. Phys. 1999, 110, 5503.
Analytical energy gradients have been derived for an SM5-type solvation model based on Hartree-Fock self-consistent-reaction-field theory and CM2 atomic charges. The method is combined with a previous treatment of the first derivatives of non-electrostatic first-solvation-shell contributions to the free energy and implemented in the General Atomic and Molecular Electronic Structure package (GAMESS). The algorithm is illustrated by calculations of optimized geometries and solvation free energies for water, methanol, dimethyl disulfide, and 9-methyladenine in water and 1-octanol.
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