Optimizing Molecular Geometries in Strong Magnetic Fields
(2021)
Journal Article
Irons, T. J. P., David, G., & Teale, A. M. (2021). Optimizing Molecular Geometries in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 17(4), 2166–2185. https://doi.org/10.1021/acs.jctc.0c01297
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 con... Read More about Optimizing Molecular Geometries in Strong Magnetic Fields.