PyCC
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
- LPNO-CCSD energies and RT-CC (preliminary)
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.