TECHNIQUES FOR GEOMETRY OPTIMIZATION - A COMPARISON OF CARTESIAN AND NATURAL INTERNAL COORDINATES
TECHNIQUES FOR GEOMETRY OPTIMIZATION - A COMPARISON OF CARTESIAN AND NATURAL INTERNAL COORDINATES
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DOI：
10.1002/jcc.540140910
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发表时间：
1993-09-01
影响因子：
3
通讯作者：
BAKER, J
中科院分区：
文献类型：
--
作者：
BAKER, J
使用适当的初始 Hessian 和自然内坐标对笛卡尔坐标中的几何优化进行了比较。涵盖广泛对称性和结构类型的 33 种不同分子的结果表明，这两个坐标系具有相当的效率。自然内部有一个明显的趋势，即收敛到全局最小值，而笛卡尔优化则收敛到最接近起始几何的局部最小值。因为它们现在可以从输入笛卡尔坐标自动生成，所以自然内部坐标优先于 Z 矩阵坐标。针对无约束和约束优化，讨论了使用内坐标和/或笛卡尔坐标的一般优化策略。 (C) 1993 年，约翰·威利父子公司 (John Wiley & Sons, Inc.)
A comparison is made between geometry optimization in Cartesian coordinates, using an appropriate initial Hessian, and natural internal coordinates. Results on 33 different molecules covering a wide range of symmetries and structural types demonstrate that both coordinate systems are of comparable efficiency. There is a marked tendency for natural internals to converge to global minima whereas Cartesian optimizations converge to the local minimum closest to the starting geometry. Because they can now be generated automatically from input Cartesians, natural internals are to be preferred over Z-matrix coordinates. General optimization strategies using internal coordinates and/or Cartesians are discussed for both unconstrained and constrained optimization. (C) 1993 by John Wiley & Sons, Inc.