LAUSR

Optimizing Molecular Geometries in Strong Magnetic Fields

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0 Published in 2021 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.0c01297

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… read more here.

Keywords: magnetic fields; molecular structure; chemistry; optimizing molecular ... See more keywords