Welcome to PYQCTools’s documentation!

PYQCTools is a collection of python scripts useful to dump quantum chemistry integrals and to perform data post-processing for different quantum chemistry methods.

PYQCTools requires the following prerequisites to work:

  • Python 2.6, 2.7, 3.2, 3.3, 3.4
  • Numpy 1.6.2 or higher
  • Scipy 0.10 or higher (0.12.0 or higher for python 3.3, 3.4)
  • PySCF for Integrals Calculation in Integrals Dumpings scripts.

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