I'm trying to convert an ORCA output file into MOLDEN file (via molden itself).

I hit the "Write" button and it converts the file, yes, but the displacement vector s are zeros. I need that information in that specific file formatting.

What can I do?

  • 3
    $\begingroup$ I think you can use orca_2mkl tool (provided with Orca) to get molden files from Orca. What kind of displacement vector do you need? Is this for vibrational modes? $\endgroup$
    – S R Maiti
    Apr 25, 2022 at 15:57
  • 1
    $\begingroup$ @SRMaiti yes I need vibrational modes. I tried that plugin, but it does not convert also the vibrations. $\endgroup$ Apr 25, 2022 at 16:47
  • $\begingroup$ It would help to know what version of Orca you're using. My suggestion would be to use another tool. I don't know if cclib supports Molden vibrations, but that would be my suggestion. Even if not, it wouldn't be hard to write some Python to write cclib vibrations in Molden format. $\endgroup$ Apr 26, 2022 at 0:00
  • 2
    $\begingroup$ Yeah, Orca 5 changed their formatting a lot, so I don’t think you’re going to get there at the moment without some coding. I’d still suggest working with the cclib team. $\endgroup$ Apr 26, 2022 at 10:52
  • 1
    $\begingroup$ @NikeDattani Yes they do $\endgroup$ Nov 3, 2022 at 8:30


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