Ab initio study of solvated molecules: A new implementation of the polarizable continuum model
Ab initio study of solvated molecules: A new implementation of the polarizable continuum model
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DOI：
10.1016/0009-2614(96)00349-1
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发表时间：
1996-06-14
影响因子：
2.8
通讯作者：
Tomasi, J
中科院分区：
文献类型：
--
作者：
Cossi, M;Barone, V;Tomasi, J
我们已经实现了一个有效的版本的极化连续溶剂化模型的高斯94包。这个版本利用了一个新的定义的表面元素的面积，并直接制定的静电自洽问题。非静电的贡献，在溶液中的分子自由能计算在同一框架。几种可能的定义的分子腔进行了检查，和其他连续溶剂化方法已经在高斯94的结果进行了比较。
We have implemented an efficient version of the polarizable continuum solvation model in the GAUSSIAN94 package. This version exploits a new definition of surface elements area, and a direct formulation of the electrostatic self-consistent problem. Non-electrostatic contributions to the molecular free-energy in solution are calculated in the same framework. Several possible definitions of the molecular cavity are examined, and the results compared to those of other continuum solvation methods already available in GAUSSIAN94.