DEVELOPMENT OF OPTIMIZED MST/SCRF METHODS FOR SEMIEMPIRICAL CALCULATIONS - THE MNDO AND PM3 HAMILTONIANS

被引：94

作者：

OROZCO, M ^{[1
]}

BACHS, M ^{[1
]}

LUQUE, FJ ^{[1
]}

机构：

[1] UNIV BARCELONA, FAC FARM, DEPT FARM, UNITAT FISICOQUIM, E-08028 BARCELONA, SPAIN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 05期

关键词：

D O I：

10.1002/jcc.540160505

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The ability of the optimized models to reproduce experimental free energies of solvation and to mimic the solvent effect in several chemical processes has been compared with the ab initio and AMI versions of the MST method as well as with experimental data. (C) 1995 by John Wiley and Sons, Inc.

引用

页码：563 / 575

页数：13

共 85 条

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