39.10 Point group symmetry and constraints

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39.10 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

39.10.1 Symmetry operations
39.10.2 The IRREPS keyword
39.10.3 The COEFFS keyword
39.10.4 The TRANS keyword
39.10.5 Symmetry relations between orbitals
39.10.6 The SYMPROJ keyword
39.10.7 Freezing orbitals in the optimization
39.10.8 Freezing structure coefficients in the optimization
39.10.9 Deleting structures from the optimization
39.10.10 Orthogonality constraints

molpro@molpro.net 2012-02-05