31.10 Point group symmetry and constraints

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31.10 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

31.10.1 Symmetry operations
31.10.2 The IRREPS keyword
31.10.3 The COEFFS keyword
31.10.4 The TRANS keyword
31.10.5 Symmetry relations between orbitals
31.10.6 The SYMPROJ keyword
31.10.7 Freezing orbitals in the optimization
31.10.8 Freezing structure coefficients in the optimization
31.10.9 Deleting structures from the optimization
31.10.10 Orthogonality constraints

P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000