neb_visualize

Process Nudged Elastic Band (NEB) data from an ORCA-NEB run

Usage:

chmod +x nebsnap.sh 	#make into executable (only do once)
nebsnap.sh [orca.interp] [start iter] [end iter] 	#run nebsnap.sh executable

orca.interp name of the .interp file outputted from an ORCA NEB run (default: orca.interp)

start iter integer value for the iteration index where the script starts plotting (default: 0)

end iter integer value for the iteration index where the script stops plotting (default: -1 (last iter))

Example: CH3Cl + F- --> Cl- + CH3F reaction IRC path calculated using orca

Makes

---LOCAL MAXIMA (E barriers) --- E = 0.00645889 Hartrees @ 0.76422265 Bohrs