Geometry optimization of molecular structures in solution by the polarizable continuum model

被引：3
|
作者：
Barone, V [1 ]
Cossi, M
Tomasi, J
机构：
[1] Univ Naples Federico II, Dipartimento Chim, I-80124 Naples, Italy
[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56124 Pisa, Italy
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1998年 / 19卷 / 04期
关键词：
geometry optimization; polarizable continuum model; density functionals; fixed cavity; mobile cavity;
D O I：
10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and density functional calculations taking into account both electrostatic and nonelectrostatic contributions to energies and gradients for closed and open shell systems. Simplified procedures neglecting the derivatives of the cavity surface and/or using single spheres for XHn groups have also been implemented and tested. The solvent-induced geometry relaxation has been studied for a number of representative systems in order to test the efficiency of the procedure and to investigate the role of different contributions. (C) 1998 John Wiley & Sons, Inc.
引用
收藏
页码：404 / 417
页数：14
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