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Contents
- DELTA dE:
Energetic separation of levels in basin analysis.
- FIRST E1:
Specifies the energy of the highest level on the energy axis.
Not compulsory if AUTORANGE is set.
- LEVELS n:
The number of levels at which to perform the basin analysis.
If n is negative we set the number of levels sufficient to put |n| values below the global minimum starting from FIRST value above
- MINIMA file:
Specifies filename for minima info.
- TS file:
Specifies filename for transition state info.