Information
Last Update:2021/03/05

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 DevelopersQ. 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 keywords
DocumentQ. 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