Dear Avogadro community, I am using Avogadro 1.2.0 (Qt 4.8.7; OpenBabel 2.3.2) on Ubuntu 18.04. When trying to read output files from Orca 5 (tested with versions 5.0.1 and 5.0.3), I get the “Reading molecular file failed” error. Alternatively, I tried to first load the *.xyz file, and then upload…

“Can you link to one please?” Here the one . File “orcamanual.inp” created using data in ORCA 5.0.3 manual, “IR Spectra” chapter. So “orcamanual.out” is native ORCA’s.out file. Avogadro can’t read this file, moreover - orca_mapspc.exe can’t read this .out and drops off with the message “Error: cann…

[image] ghutchis: but it never hurts to have more files (and types of calculations). Anything in particular may be helpful? Small molecules in STO-3G or you already have those? MOs, vibration files, molden?

Thanks. Vibrations were a specific problem. Calculations with MOs and CIS / TDDFT would be great. Eventually, I’d like to support the MKL format so people don’t have to export molden, but at the moment Orca is the only program writing MKL so… it’s not high priority.

Oh, you also mentioned an Orca .out file that you could drag onto Avogadro 1 and it would read the orbitals? There was an “Orca-enhanced Avogadro” that evidently would read the MOs directly from the output. I’d be very curious to get a few output files in which this works. Bob Hansen (of Jmol) and…

[image] ghutchis: Oh, you also mentioned an Orca .out file that you could drag onto Avogadro 1 and it would read the orbitals? Yep, if you include PrintMOs and PrintBasis in input file. hydrogen fluoride sto3g - Pastebin.com Pastebin.com is the number one paste tool since 2002. …

It seems to be that Avogadro doesn’t read UTF-16 encoded files. But ORCA creates files in UTF-16 encoding. So I just converted ORCA’s out-files to UTF-8 using Notepad++ - and everything worked fine.

I don’t think I’ve encountered a UTF-16 encoded output from ORCA 5. Can you link to one please?

Thanks; your suggestion solved my problem. Just open the out file with Notepad ++ and in the main menu bar go to Encoding and select UTF-8.

dear user, i’m also facing a similar issue. Avogadro is not able to display the molecular orbitals from an ORCA5.0.3 output file. Can somebody suggest a solution for this or is there any compatible GUI other than avogadro for ORCA5.0.3

Sure. You can use orca_2mkl to write a Molden file. We’re working with the Orca developers, but at the moment I don’t have a whole lot of help on code contributions for Avogadro. I understand a lot of people liked the “directly read Orca output” features … but without some help to adapt that to Avo…

ok thank you sir but could you be more elaborate as i’m very new to orca and avogadro is that you mean to use “orca_2mkl” as a command to generate MOs?

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Avogadro 1.2.0 does not read an output file from Orca 5.0.*

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