33.10 Point group symmetry and constraints

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33.10 Point group symmetry and constraints

The problems associated with symmetry-adapting valence bond wavefunctions are considered, for example, in: T. Thorsteinsson, D. L. Cooper, J. Gerratt and M. Raimondi, Theor. Chim. Acta 95, 131 (1997).

Subsections

33.10.1 Symmetry operations
33.10.2 The IRREPS keyword
33.10.3 The COEFFS keyword
33.10.4 The TRANS keyword
33.10.5 Symmetry relations between orbitals
33.10.6 The SYMPROJ keyword
33.10.7 Freezing orbitals in the optimization
33.10.8 Freezing structure coefficients in the optimization
33.10.9 Deleting structures from the optimization
33.10.10 Orthogonality constraints

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Feb 26, 2003