A new method for incorporating solvent e
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Thanh N. Truong; Eugene V. Stefanovich
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Article
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1995
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Elsevier Science
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English
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A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb