Accurate molecular polarizabilities with coupled cluster theory and machine learning.

ABSTRACT: 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 cl

SUBMITTER: Wilkins DM 

PROVIDER: S-EPMC6397574 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature