Information

Official site

https://github.com/pyscf/pyscf

License

Apache License 2.0

Availability
  • Prerequisites
    • Cmake 2.8 or higher
    • Python 2.6, 2.7, 3.4 or higher
    • Numpy 1.8.0 or higher
    • Scipy 0.10 or higher (0.12.0 or higher for python 3.4 – 3.6)
    • h5py 2.3.0 or higher (requires HDF5 1.8.4 or higher)
Core Developers

Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan

Parallelization
  • Hartree-Fock
  • DFT
  • TDSCF/TDDFT
  • GW method
  • General CASCI/CASSCF
  • MP2
  • CCSD, CCSD(T)
  • CI
    etc…
Related App
Document

Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan (2018), PySCF: the Python‐based simulations of chemistry framework. WIREs Comput. Mol. Sci., 8: e1340