Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry.

ABSTRACT: Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic orbitals approximation. This requires the selection of a one-particle electronic basis set which, in practice, is commonly a correlation-consistent basis set. In multicomponent method studies, it has been demonstrated that large electronic basis sets are required for quantum hydrogen nuclei to accurately describe electron-nuclear correlation. However, as we show in this study, much of the need for large electronic basis sets is due to the correlation-consistent electronic basis sets not being optimized to describe nuclear properties and electron-nuclear c

SUBMITTER: Samsonova I 

PROVIDER: S-EPMC9910068 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature