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PySCF

  • Openness:3 ★★★
  • Document quality: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.

Information
Last Update:2024/10/11

Official site

https://pyscf.org/index.html

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 keywords
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
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