II.5 How to generate the KiSThelP input file directly from ADF output

After having created a new session (menu Session/New), run a new calculation using the menu Calculation/Atom,Molecule
(or Calculation/k / TST, or . . .) and select your ADF outputfile upon request (.out file extension).

Prior to that, you must run a frequency ADF job to get all necessary data to be read next by KiSThelP. This can be done through
the ADF integrated graphical user interface: check the checkbox Frequencies. An .out ADF outputfile will be generated, which can be read by KiSThelP.


An ADF parser has been designed to analyze ADF '.out' outputfiles up to release 2024.102. More recent versions might be parsed, but without guarantees.

ADF - KiSThelP OUTPUT DIFFERENCES
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When comparing KiSThelP thermochemistry analysis with ADF's one, caution:

• ADF does not take into account the electronic degeneracy in the calculation of thermal properties, while KiSThelP does.
  This can be checked by setting 1 in the 'Elec. deg.' field in KiSThelP graphical user interface.
• The default pressure taken by ADF is 1.0 atm. Using KiSThelP you can screen interactively any pressure, but default is 1.0 bar.
• The default temperature taken by ADF is 298.15K. Using KiSThelP you can screen interactively any temperature, but default is 298.0K.
• Make sure KiSThelP has read the proper ADF Rotational symmetry number. Anyway, this value can be set interactively directly from the graphical interface.
• WARNING: in addition to the standard harmonic conventional treatment, ADF performs a specific thermochemistry treatment for low vibrational modes:
  a so-called 'low vibrational frequency free rotor interpolation correction' is applied according to the paper by S. Grimme (Chem. Eur. J. 2012, 18, 9955-9964)
  and the ADF output provides the user with both treatments (harmonic and low vibrational frequency free rotor).
  It is worth noting that in KiSThelP, to account for deviations from the harmonic oscillator,
  a hindered rotor approach has been implemented (HRDS treatment, see this page).
  The 'low vibrational frequency free rotor interpolation correction' will be implemented in KiSThelP soon.

• The Mass (amu).
• The potential energy (hartree).
• The Electronic degeneracy.
• The Rotational Symmetry number.
• The inertia moments (a.u.).
• The real vib. frequencies (cm-1).