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Gaussian Process Regression for Transition State Search
- Source :
- J. Chem. Theory Comput. 2018, 14, 11, 5777
- Publication Year :
- 2020
-
Abstract
- We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find the starting point for the optimization if only the reactant and product minima are known. We perform benchmarks on 27 test systems against the dimer method and partitioned rational function optimization as implemented in the DL-FIND library. We found the new optimizer to significantly decrease the number of required energy and gradient evaluations.
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- J. Chem. Theory Comput. 2018, 14, 11, 5777
- Publication Type :
- Report
- Accession number :
- edsarx.2009.06462
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1021/acs.jctc.8b00708