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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:
- The default pressure taken by NWChem is not specified, but should be 1.0 atm. Using KiSThelP you can screen interactively any pressure, but default is 1.0 bar.
- The default temperature taken by NWChem 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 changed interactively directly from the graphical interface.
All the data used by KiSThelP to get the thermochemistry results can be interactively changed directly from the KiSThelP graphical interface:
- 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).
Also, a scaling factor applied to vib. frequencies can applied through the KiSThelP graphical interface. Default value in KiSThelP is 1.0.