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Convergence criteria

 
threchange
threshold for energy change (default: 1.0d-6).
thrmaxdispl
threshold for maximal displacement element (default: 1.0d-3).
thrmaxgrad
threshold for maximal gradient element (default: 1.0d-3).
thrrmsdispl
threshold for RMS of displacement (RMS = root mean square)
(default = 5.0d-4)
thrrmsgrad
threshold for RMS of gradient (default: 5.0d-4).

All values are in atomic units.



TURBOMOLE