Hieringer W, Della Sala F, Görling A (2004)
Publication Type: Journal article, Original article
Publication year: 2004
Original Authors: Hieringer W., Della Sala F., Görling A.
Publisher: Elsevier
Book Volume: 383
Pages Range: 115-121
DOI: 10.1016/j.cplett.2003.10.139
Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method and a local version of the B3LYP functional, LB3LYP, are presented and compared with traditional density-functional and wavefunction-based methods, as well as to experiment. The localized Hartree-Fock potential, being free of unphysical self-interactions and empirical parameters, shows a significantly better performance than traditional schemes based on generalized gradient approximations and hybrid functionals. The localized B3LYP functional improves on the parent B3LYP and BLYP functionals, and is suitable for combined thermochemical and spectroscopic investigations. © 2003 Elsevier B.V. All rights reserved.
APA:
Hieringer, W., Della Sala, F., & Görling, A. (2004). Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method. Chemical Physics Letters, 383, 115-121. https://dx.doi.org/10.1016/j.cplett.2003.10.139
MLA:
Hieringer, Wolfgang, Fabio Della Sala, and Andreas Görling. "Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method." Chemical Physics Letters 383 (2004): 115-121.
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