A QUASI-NEWTON ALGORITHM FOR 1ST-ORDER SADDLE-POINT LOCATION

A QUASI-NEWTON ALGORITHM FOR 1ST-ORDER SADDLE-POINT LOCATION
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DOI：
10.1007/bf01113251
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发表时间：
1992-04-01
期刊：
THEORETICA CHIMICA ACTA
影响因子：
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通讯作者：
GHUYSEN, JM
GHUYSEN, JM
中科院分区：
其他
文献类型：
--
作者：
CULOT, P;DIVE, G;GHUYSEN, JM

文献摘要

被引文献

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提出了一种新的能量超曲面上过渡态结构的定位算法。该方法进行了比较，其他三个准牛顿步计算文献中。从几个例子中得到的数值结果进行比较，在高斯包中实现的两种算法所获得的。
A new algorithm for the location of a transition-state structure on an energy hypersurface is proposed. The method is compared to three other quasi-Newton step calculations available in literature. Numerical results derived from several examples are compared to those obtained by the two algorithms implemented in the Gaussian package.