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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:


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All the data used by KiSThelP to get the thermochemistry results can be interactively changed directly from the KiSThelP graphical interface: Also, a scaling factor applied to vib. frequencies can applied through the KiSThelP graphical interface. Default value in KiSThelP is 1.0.