Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory
- 1 September 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (5), 1999-2005
- https://doi.org/10.1063/1.1678521
Abstract
The traditional Roothaan‐Hartree‐Fock orbitals are not invariant under changes in the partitioning of the Hamiltonian into one and two body operators. This arbitrariness may be exploited to derive canonical orbitals adapted to specific application in spectroscopy or in correlation energy calculations.Keywords
This publication has 17 references indexed in Scilit:
- Virtual Orbitals in Hartree–Fock Theory. IIThe Journal of Chemical Physics, 1971
- Modified Perturbation Theory for Atoms and Molecules Based on a Hartree–Fock φThe Journal of Chemical Physics, 1968
- Theoretical Calculation of the Potential Curves of the Be2 MoleculeThe Journal of Chemical Physics, 1967
- Correlation Energy and Molecular Properties of Hydrogen FluorideThe Journal of Chemical Physics, 1967
- Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2+The Journal of Chemical Physics, 1966
- A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium HydrideThe Journal of Physical Chemistry, 1966
- Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2The Journal of Chemical Physics, 1966
- The accuracy of atomic wave functions and their scaleJournal of Molecular Spectroscopy, 1961
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951
- Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines AtomsPhysica, 1934