Physical Review · 1968 · 213 citations · 44 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryQuantum ChemistryAb Initio MethodsComputational Quantum ChemistryElectron CorrelationHartree-fock TheoryPerturbation TheoryStrongly Correlated Electron SystemsAtomic Hartree-fockElectron Correlation EnergyGround StatesGround-state CorrelationHartree-fock ApproximationMany-body Perturbation TheoryOpen-shell AtomsTotal Correlation
A variational formulation of Brueckner's theory has been used to solve Bethe-Goldstone equations and to compute electronic pair-correlation energies for the atoms listed in the title. One-electron effective correlation energies, needed for open-shell atomic states, are also computed. An approximate Hartree-Fock function is used for the reference state in each case. Individual pair-correlation energies are computed to an expected accuracy of 0.001 Hartree a.u. The total correlation energies range from 98.5 to 100.3% of the empirical correlation energy. For comparison with many-particle perturbation theory, definitions of the hierarchy of $n\mathrm{th}$-order Bethe-Goldstone equations and of the concepts of gross and net mean-value increments used in this work are restated in terms of linked Goldstone diagrams.
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New Developments in Molecular Orbital Theory
Clemens Roothaan · Reviews of Modern Physics · 1951 · 5.5K citations
Natural Sciences, Chemistry, Physics +14