Assessment of Basis Set and Functional Dependencies in Density Functional Theory: Studies of Atomization and Reaction Energies
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, University of Guelph, Guelph, Ontario, Canada N1G 2W1
2. Department of Physics, Stockholm University, Box 6730, S-113 85 Stockholm, Sweden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp962783%2B
Reference46 articles.
1. Inhomogeneous Electron Gas
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. Density-functional exchange-energy approximation with correct asymptotic behavior
4. Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction
5. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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