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21.10 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 29. Energy-based optimization of the VB parameters is the default, and the output level for the main CASVB iterations is reduced to $-1$.



molpro@molpro.net
Aug 8, 2002