Help with using Qforce

[xiki-tempula]

Hi, I'm interested in using Qforce for a test molecule with the default setup.

I have run Qforce opt_0.xyz to generate the Gaussian input file.
Then I went to the directory opt_0_qforce and run the Gaussian g16 opt_0_hessian.inp and run formchk formchk opt_0_hessian.chk

Then I went to the original directory and run Qforce opt_0. However, I'm getting

          ____         ______
         / __ \       |  ____|
        | |  | |______| |__ ___  _ __ ___ ___
        | |  | |______|  __/ _ \| '__/ __/ _ \
        | |__| |      | | | (_) | | | (_|  __/
         \___\_\      |_|  \___/|_|  \___\___|

                     Selim Sami
            University of Groningen - 2020
            ==============================

Selected QM Software: "gaussian"
Necessary Hessian output files and the corresponding extensions are:
- out_file: ['out', 'log']
- fchk_file: ['fchk', 'fck']

There are multiple files in the job directory with the expected Hessian output extensions.
Please remove the undesired ones.

I wonder if I can have some help, please? Thank you.
Archive.zip

[selimsami]

The warning states that you have multiple files in your job directory with extensions of ".out" and ".log" and so Q-Force cannot determine which is the correct one.

Looking at your ZIP archive, the error seems to be correct: In addition to the correct output file (opt_0_hessian.log), you also have several hidden files (._opt_0_hessian.log.bk.log, ._opt_0_hessian.log) with the same extension. Simply remove those and it will work.

Note to self: It might be worth ignoring hidden files in a future update.

[xiki-tempula]

@selimsami Thank you. I never realise that there are hidden files there.