Calculations of frequency-dependent properties by multiconfiguration time-dependent Hartree-Fock theory
- 1 July 1982
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 46 (4) , 863-873
- https://doi.org/10.1080/00268978200101641
Abstract
Some theoretical and computational aspects of MC TDHF theory are analysed and two ways of solving the resulting equations are discussed. Numerical applications to the helium atom and the hydrogen molecule show that the frequency-dependent dipole polarizabilities can be obtained easily and with high accuracy in this approach. The polarizabilities at pure imaginary frequency are used to calculate the C 6 coefficients for He-He, He-H2 and H2-H2 interactions, also with high accuracy.Keywords
This publication has 37 references indexed in Scilit:
- Indirect nuclear spin-spin coupling constants within the coupled multiconfiguration hartree-fock approximationChemical Physics Letters, 1980
- Frequency dependent polarizabilities in a multiconfigurational time dependent Hartree-Fock approximationMolecular Physics, 1980
- Time-dependent multiconfigurational Hartree–Fock theoryThe Journal of Chemical Physics, 1980
- Polarization Green's function with multiconfiguration self‐consistent‐field reference statesInternational Journal of Quantum Chemistry, 1979
- A multiconfigurational time-dependent hartree-fock approachChemical Physics Letters, 1979
- The Unitary Group and the Many-Body ProblemPublished by Elsevier ,1978
- Self-Consistent Perturbation Theory. I. General Formulation and Some ApplicationsThe Journal of Chemical Physics, 1966
- Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH MoleculeThe Journal of Chemical Physics, 1963
- Perturbation Theory for the Fock-Dirac Density MatrixPhysical Review B, 1962
- Note on Exchange Phenomena in the Thomas AtomMathematical Proceedings of the Cambridge Philosophical Society, 1930