Optimizing Molecular Geometries in Strong Magnetic Fields

[Image: see text] 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 McMurchi...

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Detalles Bibliográficos
Autores principales: Irons, Tom J. P., David, Grégoire, Teale, Andrew M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8047810/
https://www.ncbi.nlm.nih.gov/pubmed/33724812
http://dx.doi.org/10.1021/acs.jctc.0c01297

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