articleTop 1% cited
The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets
Chemical Physics Letters · 1992 · Vol. 197(4-5) · pp. 499–505
Peter M. W. Gill(Carnegie Mellon University)Benny G. Johnson(Carnegie Mellon University)John A. Pople✉(Carnegie Mellon University)Michael J. Frisch
Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMachine Learning in Materials ScienceDensity functional theoryChemistryBasis setBasis (linear algebra)Ionization energyIonizationHybrid functionalProtonComputational chemistryAtomic physics
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References
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
Chemical Physics Letters · 1989 · 7,190 citations
Gaussian-2 theory for molecular energies of first- and second-row compounds
The Journal of Chemical Physics · 1991 · 3,430 citations
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Physical review. B, Condensed matter · 1988 · 98,967 citations
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Physical review. B, Condensed matter · 1986 · 18,617 citations
Quadratic configuration interaction. A general technique for determining electron correlation energies
The Journal of Chemical Physics · 1987 · 4,521 citations
Density-functional exchange-energy approximation with correct asymptotic behavior
Physical review. A, General physics · 1988 · 53,059 citations
A fifth-order perturbation comparison of electron correlation theories
Chemical Physics Letters · 1989 · 8,397 citations
Self-Consistent Equations Including Exchange and Correlation Effects
Physical Review · 1965 · 62,140 citations
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