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Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinate Optimization

submitted on 26.05.2021, 20:47 and posted on 27.05.2021, 13:12 by Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new geodesic-based method for geometry optimization in a basis of redundant internal coordinates.
This method realizes displacements along internal coordinates by following the geodesic generated by the displacement vector on the internal coordinate manifold.
Compared to the traditional Newton method approach to taking displacements in internal coordinates, this geodesic approach substantially reduces the number of steps required to reach convergence on a molecular structure minimization benchmark.
This new geodesic method can in principle be implemented in any existing optimization code, and only requires the implementation of derivatives of the Wilson B-matrix and the ability to solve a relatively inexpensive ordinary differential equation.


Computational Chemistry Sciences Program, U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division, Award Number 0000232253


Email Address of Submitting Author


Sandia National Laboratories, Combustion Research Facility


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest