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- threchange
- threshold for energy change (default:
1.0d-5).
- 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 V5-9-1