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Welcome to the documentation for Chronus Quantum!

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Chronus Quantum is an ab initio computational chemistry software package that focuses on explicitly time-dependent and unconventional post-SCF quantum mechanical methods. Here you can learn about all of the features that are publicly supported, as well as more technical information, such as how to compile and run the program.

Get the code

There are two main ways to start using Chronus Quantum:

  1. Build from source code
  2. Pull Docker image from DockerHub

More detailed information on building Chronus Quantum can be found in the Getting ChronusQ section

Features

Highlighted features include:

  • Restricted, Unrestricted, and Generalized Hartree-Fock (HF) and Density Functional Theory (DFT) wavefunctions
  • Relativistic calculations with the Exact Two Component (X2C) approach
  • Hamiltonians including various electric or magnetic fields using gauge-including atomic orbitals
  • Real-time electronic dynamics (RT-TDHF/TDDFT)
  • Response theory calculations (LR-TDHF/TDDFT)
  • High-performance design employing SMP and MPI parallelism

For more features, visit the "Input Sections" section of this wiki!

Examples

Example input and relevant output from ChronusQ calculations may be found in the Examples section of this wiki

Help

For help using Chronus Quantum, ask on the ChronusQ Slack workspace! If you are not yet part of the workspace, you can get an invitation from this link. If this link is not working, please contact ligroup at uw dot edu.

Citations

In any publication that involve calculations performed by the Chronus Quantum (ChronusQ) software package, please use the following BibTeX entries.

@article{Li2019_e1436,                                                          
  title={The Chronus Quantum Software Package},                                 
  author={Williams-Young, David B and Petrone, Alessio and Sun, Shichao and Stetina, Torin F and Lestrange, Patrick and Hoyer, Chad E and Nascimento, Daniel R and Koulias, Lauren and Wildman, Andrew and Kasper, Joseph and Goings, Joshua J and Ding, Feizhi and DePrince III, A Eugene and Valeev, Edward F and Li, Xiaosong},
  journal={Wiley Interdisciplinary Reviews: Computational Molecular Science},   
  pages={e1436},                                                                
  year={2019},                                                                  
  publisher={Wiley Online Library}                                              
}                                                                               
                                                                                
@misc{chronusq_beta,                             
  title={{C}hronus {Q}uantum, Beta Version},  
  author={Xiaosong Li and David Williams-Young and Edward Valeev
    and Eugene DePrince III and Sharon Hammes-Schiffer
    and Qiming Sun and Alessio Petrone and Andrew Wildman
    and Hang Hu and Tianyuan Zhang and Torin Stetina 
    and Adam Grofe and Brandon Cooper and Chad Hoyer
    and Hongbin Liu and Joshua Goings and Lauren Koulias
    and Lixin Lu and Luning Zhao and Shichao Sun 
    and Xiaolin Liu},                                      
  note = {\url{http://www.chronusquantum.org}},                                 
  year = {2020}                                                                 
}