Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates
作者： R. Cammi , J. Tomasi
DOI: 10.1063/1.467506
关键词: Polarizable continuum model 、 Hartree–Fock method 、 Molecular geometry 、 Second derivative 、 Energy (signal processing) 、 Solvation 、 Quantum mechanics 、 Chemistry 、 Molecule
摘要: We present the theory of analytical first and second derivatives Hartree–Fock energy for a molecular solute with respect to nuclear coordinates, within framework polarizable continuum model. The formulation refers cavity an accurately modelled shape.
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