GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES - CONSTRAINED OPTIMIZATION
GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES - CONSTRAINED OPTIMIZATION
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DOI：
10.1002/jcc.540130215
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发表时间：
1992-03-01
影响因子：
3
通讯作者：
BAKER, J
中科院分区：
文献类型：
--
作者：
BAKER, J
提出了一种笛卡尔坐标系下约束几何优化的有效算法。 它结合了模式跟踪技术内的经典方法的拉格朗日乘子和罚函数法。 约束最小值和过渡态都可以定位，并且与使用内部坐标的标准Z矩阵不同，在初始结构中不必满足所需的约束。 该算法与Z矩阵优化一样有效，同时具有几个额外的优点。
An efficient algorithm for constrained geometry optimization in Cartesian coordinates is presented. It incorporates mode-following techniques within both the classical method of Lagrange multipliers and the penalty function method. Both constrained minima and transition states can be located and, unlike the standard Z-matrix using internal coordinates, the desired constraints do not have to be satisfied in the initial structure. The algorithm is as efficient as a Z-matrix optimization while presenting several additional advantages.