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Benchmarking QM theory for drug-like molecules to train force fields

Authors: Behara, Pavan Kumar; Jang, Hyesu; Horton, Joshua; Dotson, David; Boothroyd, Simon; Cavender, Chapin; Gapsys, Vytautas; +15 Authors

Benchmarking QM theory for drug-like molecules to train force fields

Abstract

Poster presented at CUP XXI, March 08, 2022 - March 10, 2022, Santa Fe, New Mexico, USA. Abstract: A wide range of density functional methods and a large number of basis sets are available to derive the electronic structure and properties of molecules. Estimating the accuracy of theory level for desired properties, and choosing a method with a low computational cost, need a comprehensive evaluation of the methods on a test set of representative molecules. This study shows benchmark on torsiondrives of small molecules with respect to CCSD(T)/CBS//MP2/heavy-aug-cc-pvtz level of reference.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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