├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── examples ├── 01-freq.py ├── 02-g_tensor.py ├── 03-hfc.py ├── 04-nmr.py ├── 05-ssc.py └── 06-ir_inten.py ├── pyscf ├── pbc │ └── prop │ │ ├── __init__.py │ │ ├── efg │ │ ├── __init__.py │ │ ├── rhf.py │ │ └── test │ │ │ └── test_integral.py │ │ └── polarizability │ │ ├── __init__.py │ │ ├── rhf.py │ │ ├── rks.py │ │ └── test │ │ └── test_rhf.py └── prop │ ├── __init__.py │ ├── efg │ ├── __init__.py │ ├── dhf.py │ ├── rhf.py │ ├── test │ │ ├── test_dhf.py │ │ └── test_integral.py │ └── uhf.py │ ├── esr │ ├── __init__.py │ ├── uhf.py │ └── uks.py │ ├── freq │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── uhf.py │ └── uks.py │ ├── gtensor │ ├── __init__.py │ ├── dhf.py │ ├── test │ │ ├── test_uhf.py │ │ └── test_uks.py │ ├── uhf.py │ └── uks.py │ ├── hfc │ ├── __init__.py │ ├── dhf.py │ ├── test │ │ └── test_uhf.py │ ├── uhf.py │ └── uks.py │ ├── infrared │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── test │ │ └── test_ir_inten.py │ ├── uhf.py │ └── uks.py │ ├── magnetizability │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── uhf.py │ └── uks.py │ ├── nmr │ ├── __init__.py │ ├── dhf.py │ ├── rhf.py │ ├── rks.py │ ├── test │ │ ├── test_dft_msc.py │ │ └── test_hf_msc.py │ ├── uhf.py │ └── uks.py │ ├── nsr │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── test │ │ └── test_rhf.py │ ├── uhf.py │ └── uks.py │ ├── polarizability │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── test │ │ └── test_rhf.py │ ├── uhf.py │ └── uks.py │ ├── rotational_gtensor │ ├── __init__.py │ ├── rhf.py │ ├── rks.py │ ├── test │ │ └── test_rhf.py │ ├── uhf.py │ └── uks.py │ ├── ssc │ ├── __init__.py │ ├── dhf.py │ ├── rhf.py │ ├── rks.py │ ├── test │ │ └── test_integral.py │ ├── uhf.py │ └── uks.py │ └── zfs │ ├── __init__.py │ └── uhf.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pyscf/properties/HEAD/.gitignore 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