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
(or 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
using the 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 ** MOLPRO 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.

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

• 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.
• WARNING: MOLPRO performs a specific thermochemistry treatment for vibrational modes with wavenumbers below 1000 [1/cm] using 0.5*RT instead
  of the harmonic conventional treatment performed in KiSThelP. 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 Mass (amu).
• The potential energy (hartree).
• The Electronic degeneracy.
• The Rotational Symmetry number.
• The inertia moments (a.u.).
• The real vib. frequencies (cm-1).