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How robust is present-day DFT?

✍ Scribed by Ernest R. Davidson

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
186 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

Examples are given showing that present-day density functional theory Ε½ . 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.

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