Concepedia
Chemical Physics Letters · 1995 · 295 citations · 23 references
EngineeringPhysicsB3lyp Atomization EnergiesNatural SciencesBasis Set RequirementsAtomic PhysicsPhysical ChemistryComputational ChemistryChemistryQuantum ChemistryBasis SetElectronic StructureAb-initio Method
23
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations
Electron Density, Chemical Thermodynamics, Engineering +13
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations
Electron Density, Gradient Expansions, Engineering +14
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations
Localized Excited State, Engineering, Exchange Energies +17
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations
Primitive Basis Sets, Engineering, Many-body Quantum Physic +19
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations
Correlation Energy, Engineering, Many-body Quantum Physic +19