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How robust is present‐day DFT?
Author(s) -
Davidson Ernest R.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:3<241::aid-qua3>3.0.co;2-v
Subject(s) - computational chemistry , statistical physics , chemistry , physics
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