适用于凝聚相的M. O.计算:自洽反应场论与半经验量子化学方法的结合

Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI:10.1016/0898-5529(89)90036-5

Mati M. Karelson ∗ , Thomas Tamm , Alan R. Katritzky ∗ , Stephen J. Cato , Michael C. Zerner ∗

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引用次数: 40

摘要

在半经验量子化学方法的框架中，描述了一组FORTRAN子程序，用于自洽反应场溶剂化建模，并包含在磁盘上。这些子程序可以添加到VMS或UNIX版本的MOPAC和AMPAC程序包中。4-和5-硝基咪唑的实例计算，以及与实验的比较，说明了本方法在简化凝聚介质现象方面的实用性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methods

A set of FORTRAN subroutines for the self-consistent reaction field solvation modelling in the framework of semiempirical quantum-chemical methods is described and included on disk. These subroutines can be added to the VMS or UNIX versions of the MOPAC and AMPAC program packages. Sample calculations for 4- and 5-nitroimidazole, and comparisons with experiment, illustrate the utility of the present approach for the rationalization of condensed media phenomena.

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