화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.5, 3888-3897, 1994
Analytical Derivatives for Molecular Solutes .2. Hartree-Fock Energy First-Derivative and 2nd-Derivative with Respect to Nuclear Coordinates
We present the theory of the analytical first and second derivatives of the Hartree-Fock energy for a molecular solute with respect to the nuclear coordinates, within the framework of the polarizable continuum model. The formulation refers to a cavity with an accurately modelled molecular shape.