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How robust is present-day DFT? (1998)

Davidson, Ernest R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 69 (1998), S. 241-245

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ISSN: 0020-7608

Keywords: B3LYP ; DFT ; electron correlation ; biradical ; reduced density matrix ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Examples are given showing that present-day density functional theory (DFT) functionals give useful results for neutral closed-shell molecules of low atomic number. For high Z, high charge, or systems with large configuration mixing, present functionals are less useful. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 241-245, 1998

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

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