An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential
- 1 April 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (7) , 3977-3979
- https://doi.org/10.1063/1.441577
Abstract
A modification of a previously defined virtual orbital transformation based on the Hartree–Fock exchange potential is shown to yield a set of orbitals which effectively approximate the frozen natural orbital CI convergence properties.Keywords
This publication has 16 references indexed in Scilit:
- MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theoremInternational Journal of Quantum Chemistry, 1979
- Improved virtual orbitals in the potential of the SCF ionChemical Physics Letters, 1977
- Comparison of configuration interaction expansions based on different orbital transformationsInternational Journal of Quantum Chemistry, 1976
- An ICSCF investigation of Walsh's rulesTheoretical Chemistry Accounts, 1973
- Properties and Uses of Natural OrbitalsReviews of Modern Physics, 1972
- Nature of the Configuration-Interaction Method inAb InitioCalculations. I. Ne Ground StatePhysical Review A, 1970
- Excited States of H2O using improved virtual orbitalsChemical Physics Letters, 1969
- Theoretical Calculation of the Potential Curves of the Be2 MoleculeThe Journal of Chemical Physics, 1967
- A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium HydrideThe Journal of Physical Chemistry, 1966
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965