Comparison of Two Statistical Approaches to Calculate Atomic and Molecular Orbitals
- 1 July 1973
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 8 (1) , 112-119
- https://doi.org/10.1103/physreva.8.112
Abstract
The method for the calculation of atomic and molecular orbitals is compared to a method employing ensemble averages. The formal theory as well as calculated results are discussed and the choice of parameter values for the local exhange approximation is commented upon.
Keywords
This publication has 13 references indexed in Scilit:
- Triplet—triplet absorption spectra of alternant hydrocarbons within the grand canonical time-dependent hartree—fock approximationChemical Physics Letters, 1973
- Electronic Excitations of Open Shell Systems in the Grand Canonical and Canonical Time-Dependent Hartree-Fock Models. Applications on Hydrocarbon Radical IonsThe Journal of Chemical Physics, 1972
- Atomic Central-Field Models for Open Shells with Application to Transition MetalsPhysical Review A, 1972
- Total Energy in the Multiple Scattering Formalism: Application to the Water MoleculeThe Journal of Chemical Physics, 1972
- Optimization of the Statistical Exchange Parameterfor the Free Atoms H through NbPhysical Review B, 1972
- Self-Consistent-FieldCluster Method for Polyatomic Molecules and SolidsPhysical Review B, 1972
- Local Exchange Approximation and the Virial TheoremPhysical Review B, 1969
- One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. WaterThe Journal of Chemical Physics, 1968
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951
- Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines AtomsPhysica, 1934