32.10 Point group symmetry and constraints

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32.10 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

32.10.1 Symmetry operations
32.10.2 The IRREPS keyword
32.10.3 The COEFFS keyword
32.10.4 The TRANS keyword
32.10.5 Symmetry relations between orbitals
32.10.6 The SYMPROJ keyword
32.10.7 Freezing orbitals in the optimization
32.10.8 Freezing structure coefficients in the optimization
32.10.9 Deleting structures from the optimization
32.10.10 Orthogonality constraints

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002