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Quantum chemistry constitutive aspect

The quantum mechanical (QM) (time-independent) problem for the continuum solvation methods refers to the solution of the Schrodinger equation for the effective Hamiltonian of a molecular solute embedded in the solvent reaction field [1-5]. In this section we review the most relevant aspects of such a QM effective problem, comment on the differences with respect to the parallel problem for isolated molecules, and describe the extensions of the QM solvation models to the methods of modern quantum chemistry. Such extensions constitute a field of activity of increasing relevance in many of the quantum chemistry programs [6],... [Pg.82]

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See also in sourсe #XX -- [ Pg.63 ]



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