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.
Please use the following citation in any publication:
"CuGBasis: High performance CUDA/Python Library For Efficient Computation of Quantum Chemistry Density-Based Descriptors for Larger Systems.", A. Tehrani, M. Richer, P. W. Ayers, F. Heidar‐Zadeh