Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions
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DOI: 10.1021/acs.jctc.5c00866
Abstract: The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of… read more here.
Keywords: efficient implementation; saddle point; implementation; implementation gaussian ... See more keywords