Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging.
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ABSTRACT:
SUBMITTER: Fdez Galvan I
PROVIDER: S-EPMC7871327 | biostudies-literature | 2021 Jan
REPOSITORIES: biostudies-literature
Publications
Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging.
Fdez Galván Ignacio I Raggi Gerardo G Lindh Roland R
Journal of chemical theory and computation 20201231 1
Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters has demonstrated performance on par or better than standard methods. In this report, we extend the approach to constrained optimizations and transition states and ben ...[more]
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