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