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.
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D. J. Thouless, The Quantum Mechanics of Many‐Body Systems (Academic, New York, 1961).
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W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople, Program No. 237, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN.
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© 1977 American Institute of Physics.
1977
American Institute of Physics
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