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Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

✍ Scribed by Becke, Axel D.


Book ID
111874166
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
325 KB
Volume
107
Category
Article
ISSN
0021-9606

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We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a correlation-energy functional developed by Colle and Salvetti. The mean abs