Geometry optimization speedup through a geodesic approach to internal coordinates
Eric Hermes, Khachik Sargsyan, Habib N. Najm, Judit Zádor
Abstract
We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.
Topics & Concepts
GeodesicSpeedupLog-polar coordinatesSolving the geodesic equationsManifold (fluid mechanics)GeometryOrdinary differential equationBasis (linear algebra)Computer scienceDisplacement (psychology)Orthogonal coordinatesCylindrical coordinate systemAlgorithmMathematicsMathematical analysisDifferential equationParallel computingEngineeringMechanical engineeringPsychotherapistPsychologyMolecular spectroscopy and chiralityAnalytical Chemistry and ChromatographyAxial and Atropisomeric Chirality Synthesis