Variational Scheme for Multistate Kets
- 1 February 1971
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 3 (2) , 528-532
- https://doi.org/10.1103/physreva.3.528
Abstract
A scheme is proposed in which a multistate ket is variationally computed, subject to certain symmetry constraints. Computational characteristics of the method, including the recovery of single-state kets and energies, and the avoidance of three-center and four-center molecular integrals, are discussed.Keywords
This publication has 20 references indexed in Scilit:
- Spin-free quantum chemistry. VIII. The crystal field problemThe Journal of Physical Chemistry, 1969
- Spin-free quantum chemistry. VII. The Slater determinantThe Journal of Physical Chemistry, 1969
- Spin-free quantum chemistry. VI. Spin conservationThe Journal of Physical Chemistry, 1969
- Local Permutational Symmetry and the Separated-Atom LimitThe Journal of Chemical Physics, 1969
- Spin-free quantum chemistry. V. Spin densityThe Journal of Physical Chemistry, 1968
- Perturbation theory for exchange forces, IIChemical Physics Letters, 1967
- New Type of Molecular Perturbation TreatmentThe Journal of Chemical Physics, 1966
- Spin-Free Quantum Chemistry. IV. The pn Electron Configuration1The Journal of Physical Chemistry, 1966
- Spin-Free Quantum Chemistry.1a III. Bond Functions and the Pauling RulesThe Journal of Physical Chemistry, 1966
- Spin-Free Quantum Chemistry. II. Three-Electron Systems1aThe Journal of Physical Chemistry, 1964