CuGBasis is a free, and open-source C++/CUDA and Python library for computing various quantities efficiently using NVIDIA GPU's in quantum chemistry. It is highly-optimized and vectorized, making it useful for cases where efficiency matters.
CuGBasis can read various wave-function formats (wfn, wfx, molden and fchk) using IOData and supports up-to g-type orbitals. Please see the website for more information.
To report any issues or ask questions, either open an issue or email qcdevs@gmail.com.
See the website for more information: cuGBasis
Please use the following citation in any publication:
@article{cugbasis,
author = {Tehrani, Alireza and Richer, Michelle and Heidar-Zadeh, Farnaz},
title = "{CuGBasis: High-performance CUDA/Python library for efficient computation of quantum chemistry density-based descriptors for larger systems}",
journal = {The Journal of Chemical Physics},
volume = {161},
number = {7},
pages = {072501},
year = {2024},
month = {08},
issn = {0021-9606},
doi = {10.1063/5.0216781},
url = {https://doi.org/10.1063/5.0216781},
}