A Gaussian process regression adaptive density guided approach for potential energy surface construction
Author:
Affiliation:
1. Department of Chemistry, Aarhus Universitet, DK-8000 Aarhus, Denmark
Funder
Det Frie Forskningsråd
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0015344
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1. Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water
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4. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations
5. A reaction surface Hamiltonian study of malonaldehyde
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