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The Python-based Simulations of Chemistry Framework (PySCF) is an open-source
collection of electronic structure modules powered by Python. The package
provides a simple, lightweight, and efficient platform for quantum chemistry
calculations and methodology development. PySCF can be used to simulate the
properties of molecules, crystals, and custom Hamiltonians using mean-field
and post-mean-field methods. To ensure ease of extensibility, almost all of
the features in PySCF are implemented in Python, while computationally critical
parts are implemented and optimized in C. Using this combined Python/C
implementation, the package is as efficient as the best existing C or Fortran
based quantum chemistry programs. In addition to its core libraries, PySCF
supports a rich ecosystem of extension modules.
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