Authors
Zachary Sparrow, Brian Ernst, Paul Joo, Ka Un Lao, Robert Distasio
Publication date
2021
Journal
APS March Meeting Abstracts
Volume
2021
Pages
A19. 005
Description
In this work, we present NENCI-2020: a benchmark database of non-equilibrium non-covalent interaction energies for a large and diverse set of intermolecular complexes. Designed with an emphasis on close contacts, NENCI-2020 simultaneously samples both intermolecular distances (spanning 0.7-1.1 x the equilibrium separation) and intermolecular angles for~ 150 molecular dimers, yielding~ 8,000 benchmark intermolecular interaction energies computed at the CCSD (T)/CBS level. Using SAPT, we demonstrate that NENCI-2020 contains a diverse array of binding motifs, making this database well-suited for testing and developing next-generation force fields, density functional theory (DFT) approximations, quantum chemical (QC) methods, and machine-learning based approaches. This is followed by a critical assessment of~ 75 DFT and QC methods, in which we find that most of these approaches can …
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