Ontology highlight
ABSTRACT:
SUBMITTER: Yang Y
PROVIDER: S-EPMC6700155 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Yang Yang Y Lao Ka Un KU Wilkins David M DM Grisafi Andrea A Ceriotti Michele M DiStasio Robert A RA
Scientific data 20190819 1
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizability (α), which describes the tendency of a molecule to form an induced dipole moment in the presence of an electric field. In this work, we provide static α tensors (and other molecular properties such as total energy components, dipole and qua ...[more]