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  1. pyscf/pyscf pyscf/pyscf Public

    Python module for quantum chemistry

    Python 1.3k 589

  2. 1234zou/MOKIT 1234zou/MOKIT Public

    Orbital transfer and automatic multi-reference calculation for quantum chemistry

    Fortran 35 5

  3. NominHanggai/szaboqc NominHanggai/szaboqc Public

    《现代量子化学》汉化版

    TeX 125 29

  4. S-O-MQC-HW S-O-MQC-HW Public

    Solutions for Modern Quantum Chemistry, Szabo & Ostlund

    TeX 84 15

  5. awesome-qc-courses awesome-qc-courses Public

    Quantum Chemistry course resources available on github and other platforms

    Python 47 5

  6. pyAutoMR pyAutoMR Public

    Automatic MR based on PySCF

    Python 9 1