COSMO - A NEW APPROACH TO DIELECTRIC SCREENING IN SOLVENTS WITH EXPLICIT EXPRESSIONS FOR THE SCREENING ENERGY AND ITS GRADIENT
COSMO - A NEW APPROACH TO DIELECTRIC SCREENING IN SOLVENTS WITH EXPLICIT EXPRESSIONS FOR THE SCREENING ENERGY AND ITS GRADIENT
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DOI：
10.1039/p29930000799
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发表时间：
1993-05-01
期刊：
影响因子：
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通讯作者：
SCHUURMANN, G
中科院分区：
文献类型：
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作者：
KLAMT, A;SCHUURMANN, G
从导体中的屏蔽出发，提出了一种精确计算溶剂中介质屏蔽效应的算法，得到了屏蔽能量及其相对于溶质坐标的解析梯度的比较简单的显式表达式。因此，在现实的介电连续介质模型中对溶质进行几何优化首次变得可行。该算法既适用于分子力学，也适用于任何分子轨道算法。文中给出了在MOPAC中的实现和一些应用实例。
Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Thus geometry optimization of a solute within a realistic dielectric continuum model becomes practicable for the first time. The algorithm is suited for molecular mechanics as well as for any molecular orbital algorithm. The implementation into MOPAC and some example applications are reported.