Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases.

ABSTRACT: 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 quadrupole moments, etc.) computed using quantum chemical (QC) and DFT methodologies for all 7,211 molecules in the QM7b database. We also provide the same quantities for the 52 molecules in the AlphaML showcase database, which includes the DNA/RNA nucleobases, uncharged amino acids, several open-chain

SUBMITTER: Yang Y 

PROVIDER: S-EPMC6700155 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature