Authors
David M Wilkins, Andrea Grisafi, Yang Yang, Ka Un Lao, Robert A DiStasio Jr, Michele Ceriotti
Publication date
2019/2/26
Journal
Proceedings of the National Academy of Sciences
Volume
116
Issue
9
Pages
3401-3406
Publisher
National Academy of Sciences
Description
The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital role in determining the spectroscopic signatures of molecules; and is an essential ingredient in polarizable force fields. Compared with other ground-state properties, an accurate prediction of the molecular polarizability is considerably more difficult, as this response quantity is quite sensitive to the underlying electronic structure description. In this work, we present highly accurate quantum mechanical calculations of the static dipole polarizability tensors of 7,211 small organic molecules computed using linear response coupled cluster singles and doubles theory (LR-CCSD). Using a symmetry-adapted machine-learning approach, we demonstrate that it is possible to …
Total citations
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Scholar articles
DM Wilkins, A Grisafi, Y Yang, KU Lao, RA DiStasio Jr… - Proceedings of the National Academy of Sciences, 2019