Geometry optimization using Gaussian process regression in internal coordinate systems
Author:
Affiliation:
1. Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria
Funder
Austrian Science Fund
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5144603
Reference69 articles.
1. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
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5. Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates
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