41.10 Point group symmetry and constraints

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41.10 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

41.10.1 Symmetry operations
41.10.2 The IRREPS keyword
41.10.3 The COEFFS keyword
41.10.4 The TRANS keyword
41.10.5 Symmetry relations between orbitals
41.10.6 The SYMPROJ keyword
41.10.7 Freezing orbitals in the optimization
41.10.8 Freezing structure coefficients in the optimization
41.10.9 Deleting structures from the optimization
41.10.10 Orthogonality constraints

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