GasPhaseTutorial

1. Introduction

Tutorial Objective

This tutorial is for building a gas-phase workflow that will:

1. Make gas-phase molecule.traj files for each molecule.
2. Run a single workflow that performs geometry optimization first and then the vibrational / thermochemistry step in the same directory.
3. Collect DFT energy, ZPE, entropy, thermal correction, and Gibbs free energy results.
4. Collect and analyze results.
5. Tabulate all final data.

Molecule List

(Molecules built using ase | check CO2 example)

Molecule	molecule.traj built	Combined job run	final.energy checked	Results collected
NO(g)
H2(g)
H2O(g)
CO2(g)
HNO2(g)
NO2(g)
CO(g)

Notes

• I am assuming working on Alliance Canada HPC's and VASP
• The main workflow now runs from one script in one working directory per molecule.

Try The Example

CO2 Example

Next Section

2. Cluster Setup