Semiempirical Methods for Molecular Systems in Strong Magnetic Fields.

ABSTRACT: A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a London atomic orbital (LAO) basis set is introduced, field-dependent kinetic energy corrections are added to the model Hamiltonian, and spin-Zeeman interaction energy terms are included. The approach is applied to the widely available density-functional tight-binding method GFN1-xTB. Considering the basis set requirements for the kinetic energy corrections in a magnetic field leads to two variants: a single-basis approach GFN1-xTB-M0 and a dual-basis approach GFN1-xTB-M1. The LAO basis in the latter includes the appropriate nodal structure for an accurate representation of th

SUBMITTER: Cheng CY 

PROVIDER: S-EPMC10536997 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature