II.5 How to generate the KiSThelP input file directly from MOLPRO 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 MOLPRO 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 ** frequencies ** in the MOLPRO input file. Caution: insert the ** put, molden ** keyword in the
MOLPRO input section
in order to obtain the energy in a well formatted manner at the end of the output file.
A ** thermo ** ORCA calculations is not needed in order to next perform a KiSThelP analysis. Only a ** frequencies **
MOLPRO job is required
prior any KiSThelP analysis.
A MOLPRO parser has been designed to analyze MOLPRO outputfiles up to release MOLPRO2015.1. More recent versions might be parsed, but without guarantees.
When comparing KiSThelP thermochemistry analysis with MOLPRO'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 MOLPRO is 1.0 atm. Using KiSThelP you can screen interactively any pressure, but default is 1.0 bar.
- The default temperature taken by MOLPRO is 298.15K. Using KiSThelP you can screen interactively any temperature, but default is 298.0K.
- Make sure KiSThelP has read the proper Rotational symmetry number. Anyway, this value can be set interactively directly from the graphical interface.
- MOLPRO uses the average isotope masses (this can be changed using the Mass optional keyword type in the MOPRO input). Instead, KiSThelP uses
the masses of the most abundant isotopes.
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).