New format of .interp in ORCA 4.2.0

via9a / neb_visualize

script to visualize results from an ORCA NEB run

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New format of .interp in ORCA 4.2.0 #1

Closed GilAlexander closed 5 years ago

GilAlexander commented 5 years ago

There is an additional column since the latest ORCA release, so there are 3 columns now and the energies are in the third one (not in the second). So 33 and 45 lines should be like this: energy.append( float(listi[index][2]) )

via9a commented 5 years ago

Thank you for pointing this out GilAlexander! I have fixed this and updated the tool.