Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points

Volume: 132, Issue: 18, Pages: 184101 - 184101
Published: May 10, 2010
Abstract
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...
Paper Details
Title
Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points
Published Date
May 10, 2010
Volume
132
Issue
18
Pages
184101 - 184101
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