ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .2. HARTREE-FOCK ENERGY FIRST-DERIVATIVE AND 2ND-DERIVATIVE WITH RESPECT TO NUCLEAR COORDINATES
ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .2. HARTREE-FOCK ENERGY FIRST-DERIVATIVE AND 2ND-DERIVATIVE WITH RESPECT TO NUCLEAR COORDINATES
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DOI：
10.1063/1.467506
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发表时间：
1994-09-01
影响因子：
4.4
通讯作者：
TOMASI, J
中科院分区：
文献类型：
--
作者：
CAMMI, R;TOMASI, J
本文在可极化连续介质模型的框架内，给出了溶质分子的Hartree-Fock能量关于核坐标的解析一阶和二阶导数的理论。该配方是指具有精确建模的分子形状的空腔。
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.