Journal
CHEMICAL PHYSICS LETTERS
Volume 383, Issue 1-2, Pages 109-114Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2003.10.138
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The treatment of orbital exchange in density functional theory (DFT) hybrid functionals is investigated in the context of NMR shielding constants. High-quality shieldings are obtained using the MKS approach with a ZMP exchange-correlation potential determined from the hybrid density. Comparable results are obtained using an appropriately-scaled ZMP exchange-only potential, together with the hybrid multiplicative component. Replacing the ZMP exchange potential in this scheme with the LHF potential of Della Sala and Gorling is less successful, highlighting a difference between ZMP and LHF exchange. Unlike ZMP, the LHF exchange potential already provides reasonable quality uncoupled shieldings. (C) 2003 Elsevier B.V. All rights reserved.
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