/pycc

PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

PyCC

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A Python-based coupled cluster implementation. Current capabilities include:

  • Spin-adapted RHF-CCSD and RHF-CCSD(T) energies
  • Triples-drivers for (T), CC3, and other approximate triples
  • RHF-CCSD densities
  • Real-time CCSD

Future plans:

  • CC2 and CC3 methods
  • Linear and quadratic response functions
  • EOM-CC
  • Single- and mixed-precision arithmetic
  • Analytic gradients

This repository is currently under development. To do a developmental install, download this repository and type pip install -e . in the repository directory.

This package requires the following:

Copyright

Copyright (c) 2021, T. Daniel Crawford

Acknowledgements

Project structure based on the MolSSI's Computational Molecular Science Python Cookiecutter Version 1.5.