Self-consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
Authors:
- 1 April 1977
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (7) , 3045-3050
Abstract
Constraints that may be applied to the spin orbitals used in Hartree–Fock theory are classified and discussed. Once a constrained stationary wavefunction has been obtained by a self-consistent procedure, it may be tested for stability both internally (with constraints remaining) and externally (with some constraints removed). Methods for carrying out these tests are presented. In addition, a general technique is described for further energy minimization following detection of an instability.Keywords
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