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PySCF

  • 公開度：3 ★★★
  • ドキュメント充実度：2 ★★☆

Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.

基本情報
Last Update:2024/10/11

公式サイト

https://pyscf.org/index.html

ライセンス

Apache License 2.0

利用環境
  • 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)
開発者

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
並列化対応
  • Hartree-Fock
  • DFT
  • TDSCF/TDDFT
  • GW method
  • General CASCI/CASSCF
  • MP2
  • CCSD, CCSD(T)
  • CI
    etc…
関連キーワード
文献

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
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