I have difficulties in opening ORCA generated orbitals. I am trying to open these two files which was created by orca_2mkl but it is taking forever to load the files by Avogadro 2. I am using the latest version of Avogadro.
The files can be found in the URLs.
I’m still sorting out if this is truly endless. I’ll point out that the files are huge so it’s definitely going to take a while to import, depending on your system.
input_molden.out
1,477,134 lines
input_uno.molden
739,257 lines
Thank you for your reply. How long did it take for you to open the file? Is there any useful tip to open it without waiting for so long? I did a workaround by converting the molden file into the fch file then i could read it in avogadro 1 but if there’s any better method I would like to know.
I don’t know how long it took to read - I just walked away, made dinner, and came back to see it open.
If you want to import a fchk file, that’s fine. But you’re asking if there’s a faster way to read a 40MB Molden file? Not really - it needs to parse the whole thing. You have 77 atoms and what looks like a fairly big basis set.
Avogadro can actually read ORCA MOs directly from the output file without necessarily needing conversion with orca_2mkl.
I haven’t looked at the linked files to see how much superfluous data there is there, but depending on how you are currently running your calculations and what other information you need you could perhaps try reducing the size of the output file and then just load that directly without conversion.
Perhaps you are using LARGEPRINT to request that ORCA prints the MOs, for example, but this makes many other things more verbose too and you will probably get a smaller output file if you use PRINTMOS and PRINTBASIS, and you could experiment with using those in conjunction with SMALLPRINT or MINIPRINT. See 4.2.1.26 in the manual.
Again, I don’t know what calculation you ran because I haven’t opened the files, but if it’s the result of e.g. an Opt Freq then another strategy you could use would be to run those longer calculations without orbital printouts, then rerun a single point energy on your final geometry with the printout so that the orbital-containing file doesn’t have all the details of the optimization cycles or of the normal modes.
