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
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
keyword ** freq ** in the ORCA input file.
An ORCA parser has been designed to analyze ORCA outputfiles up to release ORCA220.127.116.11. 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:
- The default pressure taken by ORCA is 1.0 atm. Using KiSThelP you can screen interactively any pressure, but default is 1.0 bar.
- The default temperature taken by ORCA is 298.15K. Using KiSThelP you can screen interactively any temperature, but default is 298.0K.
- CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly
implemented in ORCA! Anyway, this value can be set interactively 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.
- 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).