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24.8.2 Convergence thresholds
Convergence thresholds can be modified using
ACCURACY,[GRADIENT=conv][,STEP=sconv][,ENERGY=econv]
where
- conv
- Threshold for orbital gradient (default ).)
- econv
- Threshold for change of total energy (default ).
- sconv
- Threshold for size of step (default ).
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
Oct 10, 2007