H
H. Bernhard Schlegel
Researcher at Wayne State University
Publications - 385
Citations - 41401
H. Bernhard Schlegel is an academic researcher from Wayne State University. The author has contributed to research in topics: Ab initio & Molecular orbital. The author has an hindex of 79, co-authored 373 publications receiving 38370 citations. Previous affiliations of H. Bernhard Schlegel include Queen's University & Los Alamos National Laboratory.
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An improved algorithm for reaction path following
TL;DR: In this article, a second order algorithm for finding points on a steepest descent path from the transition state of the reactants and products is presented. But the points are optimized so that the segment of the reaction path between any two adjacent points is given by an arc of a circle, and the gradient at each point is tangent to the path.
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Reaction Path Following in Mass-Weighted Internal Coordinates
TL;DR: In this article, the authors extended their previous algorithm for following reaction paths downhill to use mass-weighted internal coordinates, which has the correct tangent vector and curvature vectors in the limit or small step size but requires only the transition vector and the energy gradients.
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Optimization of equilibrium geometries and transition structures
TL;DR: In this paper, a modified conjugate gradient algorithm for geometry optimization is presented for use with ab initio MO methods, where the second derivative matrix rather than its inverse is updated employing the gradients.
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Using redundant internal coordinates to optimize equilibrium geometries and transition states
TL;DR: In this paper, a redundant internal coordinate system for molecular geometries is constructed from all bonds, all valence angles between bonded atoms, and all dihedral angles between pairs of atoms.
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Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States
TL;DR: In this paper, a linear synchronous transit or quadratic synchronous transmisson approach is used to get closer to the quad-ratic region of the transition state and then quasi-newton or eigenvector following methods are used to complete the optimization.