Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points
Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points
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DOI：
10.1063/1.3413528
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发表时间：
2010-05-14
影响因子：
4.4
通讯作者：
Grunenberg, Joerg
中科院分区：
文献类型：
--
作者：
Brandhorst, Kai;Grunenberg, Joerg
我们提出了一个扩展的理论的柔度矩阵，这是有效的势能超曲面上的任意非平稳点。它示出，作为逆的协变Hessian矩阵计算的顺应性矩阵服从相同的不变性性质相对于不同的内部坐标系，因为他们做的固定点。此外，我们演示了如何从笛卡尔Hessian开始的任意组冗余内部坐标的柔度矩阵的计算可以有效地实现，我们讨论了它们在几何优化过程中的潜在用处。(C)2010年美国物理学会。[doi：10.1063/1.3413528]
We present an extension to the theory of compliance matrices, which is valid for arbitrary nonstationary points on the potential energy hypersurface. It is shown that compliance matrices computed as the inverse of the covariant Hessian matrix obey the same invariance properties with respect to different internal coordinate systems as they do for stationary points. Furthermore, we demonstrate how the computation of compliance matrices in arbitrary sets of redundant internal coordinates starting from a Cartesian Hessian can be achieved efficiently, and we discuss their potential usefullness in geometry optimization processes. (C) 2010 American Institute of Physics. [doi:10.1063/1.3413528]