Optimizing Molecular Geometries in Strong Magnetic Fields.

ABSTRACT: An efficient implementation of geometrical derivatives at the Hartree-Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are constructed using a hybrid McMurchie-Davidson and Rys quadrature approach, which combines the amenability of the former to the evaluation of derivative integrals with the efficiency of the latter for basis sets with high angular momentum. In addition to its application to evaluating derivatives of four-center integrals, this approach is also applied to gradients using the resolution-of-the-identity approximation, enabling efficient optimization of molecular structure for many-electron systems under a strong magnetic field. The CDFT contributions h

SUBMITTER: Irons TJP 

PROVIDER: S-EPMC8047810 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature