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16.9.3 Convergence threshold

ACCU,accu

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 2017-12-12