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Examples

Below, we describe an example application of the perturbation approach for the methane molecule, where one of the hydrogen atoms has been pulled to a distance of 2 Angstrom from the carbon atom. Normally, the initial calculation should deliver a higher-energy, closed-shell solution, and after one or several orbital perturbations the lower-energy, spin-broken solution should be found.

The corresponding coordinate file can be found here.

Turbomole

  1. Create the folder example/turbomole and cd into it.
  2. x2t ../methane.xyz > coord
  3. Generate the Turbomole control file: define. Thereby, make sure not to choose a closed-shell occupation ("DO YOU ACCEPT THIS OCCUPATION" -> "no", then select "s" for "singlet").
  4. Perform an initial calculation: dscf > dscf.out or similar.
  5. Perturb the orbitals: perturb_turbomole_orbitals . (this executes the corresponding Python script).
  6. Perform another calculation: dscf > dscf_perturbed.out one or several times.

Gaussian

  1. Go to the folder example/gaussian.
  2. Perform an initial calculation: g09 methane.inp.
  3. Perturb the orbitals: perturb_gaussian_orbitals methane.chk (this executes the corresponding Python script).
  4. Perform another calculation: g09 methane_perturbed.inp one or several times. There, methane_perturbed.inp is identical to methane.inp but for the keyword Guess=Read.