Back to Summary
 
 
 

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 ** 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: Also, a scaling factor applied to vib. frequencies can applied through the KiSThelP graphical interface. Default value in KiSThelP is 1.0.