ARC Documentation

ARC logo

ARC (Automated Rate Calculator) automates electronic structure calculations for chemical kinetics. It turns species and reaction definitions into managed quantum chemistry jobs, tracks those jobs on local or remote compute resources, and processes the results into thermodynamic and kinetic data.

ARC is useful when you need reproducible thermochemistry, high-pressure-limit rate coefficients, transition-state workflows, rotor scans, or structured post-processing around electronic structure software.

What ARC Does

ARC accepts molecular inputs such as SMILES, InChI, RMG adjacency lists, XYZ coordinates, and existing electronic-structure input or output files. It can then:

  • generate and optimize conformers;

  • run optimizations, frequencies, single-point energies, rotor scans, IRC jobs, BDE workflows, and selected transition-state search adapters;

  • submit jobs locally or over SSH to servers using OGE/SGE, Slurm, PBS, or HTCondor;

  • recover from many failed jobs using built-in troubleshooting logic;

  • run Arkane for thermochemistry and kinetics when the required RMG/Arkane environment is available.

Start Here

New users should read these pages in order:

  1. Installation - create the arc_env environment, install optional dependencies, and configure personal settings.

  2. Running ARC - run ARC from YAML, Python scripts, notebooks, local machines, remote servers, and HPC clusters.

  3. How ARC Works - understand the workflow, core objects, job lifecycle, data flow, and output structure.

  4. Input YAML Reference - see every accepted input.yml key and how nested species, reaction, level, and job-type dictionaries are shaped.

  5. Examples - copy known-good input patterns for species, reactions, transition states, and the Python API.

  6. Advanced Usage - customize levels of theory, job types, memory, ESS routing, rotor scans, troubleshooting, and restarts.

Reference

User Guide

API Reference

Project

Indices and tables