Hi, I keep trying to run TS Search Dmol3 calculations and this error keeps appearing :
Total Energy Binding E Time Iter
Ef -13496.371472Ha -22.2849651Ha 78.4m 20
TS Search Status: Type, Search #, reaction coord, Energy
LST 0 0.000000 -22.28496512
Unable to bracket maximum from both endpoints
Please check endpoints
Cumulative number of energy/gradient calls : 17
Message: Unable to bracket maximum from both endpoints
Message: Please check endpoints
Message: DMol3 job failed
Error: DMol3 exiting
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I've changed smearing, RMS convergence, functionals, orbital cutoffs.... I don't know what to do anymore. Help please?