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19.8.2 Convergence thresholds

Convergence thresholds can be modified using

ACCURACY,[GRADIENT=conv][,STEP=sconv][,ENERGY=econv]

where

conv
Threshold for orbital gradient (default $10^{-2}$).)
econv
Threshold for change of total energy (default $10^{-6}$).
sconv
Threshold for size of step (default $10^{-3}$).
The default values can be modified using the global GTHRESH command (see section 6.11). Normally, the above default values are appropriate.

molpro@molpro.net 2017-12-16