Interpolation and Extrapolation of Global Potential Energy Surfaces for Polyatomic Systems by Gaussian Processes with Composite Kernels
نویسندگان
چکیده
منابع مشابه
Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.
This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MCSI, which is called multiconfiguration molecular mechanics (MCMM) in previous ...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00700