The Chronus Quantum (ChronusQ) Software Package [v. Beta] is a high-performance computational chemistry software package with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods.
ChronusQ is now available as a Docker image so you can quickly and easily test it on your system! To do so, install Docker desktop and pull the latest ChronusQ image:
docker pull uwligroup/chronusq
You can then run it on an input file by invoking docker run:
docker run -v ${PWD}:/home/chronusq uwligroup/chronusq <inputfile>
For more details about using the Docker image, see the getting ChronusQ and running ChronusQ wiki pages.
- C++14 compiler
- C compiler (for LibXC)
- Fortran compiler (for LibXC)
- CMake build system (Version 3.11+).
- HDF5
- Eigen3
If you have all the prerequisites above, all you need to do is:
git clone https://urania.chem.washington.edu/chronusq/chronusq_public.git
mkdir chronusq_public/build && cd chronusq_public/build
cmake ..
cmake --build .
To install, you then run
cmake --build . --target install
For more details on installation requirements, and running ChronusQ, see the getting ChronusQ and running ChronusQ wiki pages.
The following WIREs paper and software citation should be cited in publications using the ChronusQ package located in CITE.txt.
Please submit a bug report or feature request on the issues page.
- Contact xsli at uw dot edu