J
Jon Baker
Researcher at Australian National University
Publications - 29
Citations - 2770
Jon Baker is an academic researcher from Australian National University. The author has contributed to research in topics: Cartesian coordinate system & Energy minimization. The author has an hindex of 21, co-authored 28 publications receiving 2640 citations.
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An algorithm for the location of transition states
TL;DR: In this article, an algorithm for locating transition states designed for use in the ab initio program package GAUSSIAN 82 is presented, which can locate transition states even if started in the wrong region of the energy surface.
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Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn—Sham equation using several density functionals
TL;DR: In this paper, the performance of four commonly used density functionals (VWN, BLYP, BP91, and Becke's original three-parameter approximation to the adiabatic connection formula, referred to herein as the ACM) was studied with a series of six Gaussian-type atomic basis sets.
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Assessment of the Handy–Cohen optimized exchange density functional for organic reactions
Jon Baker,Peter Pulay +1 more
TL;DR: Handy and Cohen as discussed by the authors investigated the performance of the new optimized exchange functional (OPTX) developed by Handy and Cohen for predicting geometries, heats of reaction, and barrier heights for twelve organic reactions (six closed-shell and six radical).
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An algorithm for geometry optimization without analytical gradients
TL;DR: A numerical algorithm for locating both minima and transition states designed for use in the ab initio program package GAUSSIAN 82 is presented and is effectively the numerical version of an analytical algorithm (OPT = EF) previously published in this journal.
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Techniques for geometry optimization: a comparison of Cartesian and natural internal coordinates
TL;DR: A comparison is made between geometry optimization in Cartesian coordinates, using an appropriate initial Hessian, and natural internal coordinates, to demonstrate that both coordinate systems are of comparable efficiency.