19.10 Optimizing valence bond wavefunctions


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 2019-09-18