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II.4 How to generate the KiSThelP input file directly from ORCA 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 ORCA outputfile upon request.

Prior to that, you must run a frequency job to get all necessary data to be read next by KiSThelP. This can be done by
using the keyword ** freq ** in the ORCA input file.

An ORCA parser has been designed to analyze ORCA outputfiles up to release ORCA4.0.1.2. More recent versions might be parsed, but without guarantees.

When comparing KiSThelP thermochemistry analysis with ORCA's one, caution:

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.