Skip to content

Turbomole aoforce/NumForce

Frequency Calculation Steps

  1. Create a new directory.
  2. Copy the whole geometry optimization directory to the new frequency directory.
    • Remember * is a bash shortcut for all files. The cp command should look something like this cp /path_of_geometry_opt_directory/* /path_of_frequency_directory/.
  3. Remove files not needed or that are recreated for the frequency calculation. You should remove the slurm-xxxxxxx.out, converged and GEO_OPT_CONVERGED.
    • Remember the command to remove files is rm filename. If you want to remove a directory you need to have the -r flag. If you want to remove multiple files, you need to have the -f tag if you don't want to approve every file deletion.
  4. Run define
  5. Press enter until you get to main menu then type Q to exit. This is just to reset the control file.
  6. Open control file and change "$scfconv 6" to $scfconv 8". This is to get a more accurate convergence criteria.
  7. Now open the SLURM file.
    • The below bullet points may contain incorrect information
    • It is not necessary to do another geometry optimization so comment the "jobex -ri -c 700 "line.
    • If there are frozen atoms in the system, uncomment the line "NumForce -frznuclei"
    • If there are no frozen atoms in the system, uncomment the line "aoforce > force.out". This is what you should do for the adenine calculations.
  8. Submit the job.