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 43. 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 2018-10-21