16.9.3 Convergence threshold


This threshold applies to the square sum of the density matrix element changes (same as option ACCU). If accu$> 1$, a threshold of $10^{-accu}$) is used. The default depends on the global ENERGY threshold, and the threshold is automatically tightened in geometry optimizations or frequency calculations (unless a tight threshold is given).

molpro@molpro.net 2018-11-18