40.10 Point group symmetry and constraints

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40.10 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

40.10.1 Symmetry operations
40.10.2 The IRREPS keyword
40.10.3 The COEFFS keyword
40.10.4 The TRANS keyword
40.10.5 Symmetry relations between orbitals
40.10.6 The SYMPROJ keyword
40.10.7 Freezing orbitals in the optimization
40.10.8 Freezing structure coefficients in the optimization
40.10.9 Deleting structures from the optimization
40.10.10 Orthogonality constraints

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Oct 10, 2007