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43.11.3 Printing weights of the CASSCF wavefunction in the VB basis

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

CIWEIGHTS,key1,key2,...[,$N_{\rm conf}$];

Prints weights of the CASSCF wavefunction transformed to the basis of nonorthogonal VB structures. For the key options see VBWEIGHTS above. Note that the evaluation of inverse overlap weights involves an extensive computational overhead for large active spaces. Weights are given for the total CASSCF wavefunction, as well as the orthogonal complement to $\Psi_{VB}$. The default for the number of configurations requested, $N_{\rm conf}$, is 10. If $N_{\rm conf}$=$-1$ all configurations are included.


molpro@molpro.net 2017-12-17