Quantum Chemical Benchmark Databases of Gold-standard Dimer Interaction Energies

Overview

Journal Sci Data

Specialty Science

Date 2021 Feb 11

PMID 33568655

Citations 24

Authors

Alexander G Donchev

Andrew G Taube

Elizabeth Decolvenaere

Cory Hargus

Robert T McGibbon

Ka-Hei Law

Brent A Gregersen

Je-Luen Li

Kim Palmo

Karthik Siva

Michael Bergdorf

John L Klepeis

David E Shaw

Affiliations

Soon will be listed here.

Abstract

Advances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types of interacting molecule pairs. The first collection, which we refer to as DES370K, contains interaction energies for more than 370,000 dimer geometries. These were computed using the coupled-cluster method with single, double, and perturbative triple excitations [CCSD(T)], which is widely regarded as the gold-standard method in electronic structure theory. Our second benchmark collection, a core representative subset of DES370K called DES15K, is intended for more computationally demanding applications of the data. Finally, DES5M, our third collection, comprises interaction energies for nearly 5,000,000 dimer geometries; these were calculated using SNS-MP2, a machine learning approach that provides results with accuracy comparable to that of our coupled-cluster training data. These datasets may prove useful in the development of density functionals, empirically corrected wavefunction-based approaches, semi-empirical methods, force fields, and models trained using machine learning methods.

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