The implementation of density functional
The implementation of density functional theory within the polarizable continuum model for solvation
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Alessandro Fortunelli; Jacopo Tomasi
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Article
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1994
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Elsevier Science
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English
โ 544 KB
The implementation of density functional theory within the polarizable continuum model for solvation is reported. Test calculations are performed on a set of representative compounds and the resulting free energies of hydration, dGhydrr are compared with experimental data and Hartree-Fock calculatio