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II.3 How to generate the KiSThelP input file directly from NWChem 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 NWChem 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 NWChem task input section.

A NWChem parser has been designed to analyze NWChem outputfiles up to release NWChem6.8.1. More recent versions might be parsed, but without guarantees.

When comparing KiSThelP thermochemistry analysis with NWChem'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.