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Next: 43.11.3 Printing weights of Up: 43.11 Wavefunction analysis Previous: 43.11.1 Spin correlation analysis   Contents   Index   PDF

43.11.2 Printing weights of the valence bond structures

For further details regarding the calculation of weights in CASVB, see T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 23, 105-26 (1998).

VBWEIGHTS,key1,key2,...

Calculates and outputs weights of the structures in the valence bond wavefunction $\Psi_{VB}$. key specifies the definition of nonorthogonal weights to be used, and can be one of:

CHIRGWIN
Evaluates Chirgwin-Coulson weights (see: B. H. Chirgwin and C. A. Coulson, Proc. Roy. Soc. Lond. A201, 196 (1950)).
LOWDIN
Performs a symmetric orthogonalization of the structures and outputs the corresponding weights.
INVERSE
Outputs ``inverse overlap populations" as in G. A. Gallup and J. M. Norbeck, Chem. Phys. Lett. 21, 495-500 (1973).
ALL
All of the above.
NONE
Suspends calculation of structure weights.
The commands LOWDIN and INVERSE require the overlap matrix between valence bond structures, and some computational overhead is thus involved.

molpro@molpro.net 2017-12-13