RMG-Py

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Topic

Computational GAVs Derivation for groups.py (Thermo-group)

Context

New element addition to RMG-database

Question

How to make GAVs for groups.py in thermo-group ? Can RMG calculate thermodynamic GAVs & group hierarchy ?

Installation Information

• OS: Windows 10, WSL, Ubuntu 18.04
• Installation method: Miniconda using & download from github files
• RMG version information:
  • RMG-Py: 3.1.0-59-g74b176a77
  • RMG-database: 3.0.0-206-g833577ec

I succeeded in thermo group.py making from this reference's table 8. ■ https://pubs.acs.org/doi/10.1021/jp030727k

So, If I have GAVs reference, I can make group.spy for new element. But, I don't know how to derive these GAVs table information.

If you have some calculation method idea, please teach me some technical advices.

RMG doesn't have an automatic way to generate the thermo groups.py group structures. I think we might have some scripts for fitting the thermo groups after you write them @hwpang @oscarwumit?

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