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For further details regarding the calculation of weights in CASVB, see
T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 23, 105-26 (1998).
Calculates and outputs weights of the structures in the valence bond
wavefunction . key specifies the definition of
nonorthogonal weights to be used, and can be one of:
The commands LOWDIN and INVERSE require the overlap matrix
between valence bond structures, and some computational overhead is thus
- Evaluates Chirgwin-Coulson weights (see:
B. H. Chirgwin and C. A. Coulson, Proc. Roy. Soc. Lond. A201,
- Performs a symmetric orthogonalization of the
structures and outputs the corresponding weights.
- Outputs ``inverse overlap populations" as in
G. A. Gallup and J. M. Norbeck, Chem. Phys. Lett. 21, 495-500 (1973).
- All of the above.
- Suspends calculation of structure weights.