Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach

被引:232
作者
Cammi, R
Mennucci, B
Tomasi, J
机构
[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
[2] Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy
关键词
D O I
10.1021/jp991564w
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvated molecules described within the polarizable continuum model (PCM). The explicit inclusion of solvent effects into the evaluation of the relaxed MP2 density through the Z-vector technique is reported and analyzed. Applications to some one-electron response properties (dipoles, electrostatic molecular potentials, electric field gradients) as well as nuclear gradients are presented.
引用
收藏
页码:9100 / 9108
页数:9
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