-
Notifications
You must be signed in to change notification settings - Fork 22
Documentation
Alon Grinberg Dana edited this page Jan 9, 2019
·
3 revisions
ARC - Automated Rate Calculator is a software written in Python for automating quantum electronic structure calculations and determination of thermoproperties and reaction rates.
ARC is currently in beta (under development), and features are constantly being added. For example, it performs quite well for thermoproperties determination, yet reaction rates haven't been implemented yet.
In it's current version, ARC is meant to be run on a computer that can SSH into server/s with ESS (electronic structure software). We do plan to eventually to make ARC compatible with running "locally" on a server.
ARC currently supports Gaussian, QChem, and Molpro, additional ESS support such as NWChem and Orca is planned.