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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
42 stars 21 forks source link

Implement the HEAT protocol #697

Open alongd opened 10 months ago

alongd commented 10 months ago

We should implement the accurate HEAT protocol in ARC, see:

https://doi.org/10.1063/1.1811608

https://doi.org/10.1063/1.2206789

https://doi.org/10.1063/1.2835612

Also see here: https://github.com/jhthorpe/superHEAT/tree/main