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19.10 Optimizing valence bond wavefunctions

VB={...}

Using this keyword, the optimization of the CI coefficients is carried out by CASVB. The VB keyword can be followed by any of the directives described in section 27. Energy-based optimization of the VB parameters is the default, and the output level for the main CASVB iterations is reduced to $-1$.



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000