37.10 Point group symmetry and constraints

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37.10 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

37.10.1 Symmetry operations
37.10.2 The IRREPS keyword
37.10.3 The COEFFS keyword
37.10.4 The TRANS keyword
37.10.5 Symmetry relations between orbitals
37.10.6 The SYMPROJ keyword
37.10.7 Freezing orbitals in the optimization
37.10.8 Freezing structure coefficients in the optimization
37.10.9 Deleting structures from the optimization
37.10.10 Orthogonality constraints

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Sep 24, 2008