https://github.com/CrawfordGroup/pycc

PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
https://github.com/CrawfordGroup/pycc

python

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

• Host: GitHub
• URL: https://github.com/CrawfordGroup/pycc
• Owner: CrawfordGroup
• License: bsd-3-clause
• Created: 2021-04-11T00:22:05.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2024-06-20T20:21:55.000Z (5 months ago)
• Last Synced: 2024-06-29T13:32:07.011Z (5 months ago)
• Topics: python
• Language: Python
• Homepage:
• Size: 57 MB
• Stars: 42
• Watchers: 2
• Forks: 15
• Open Issues: 13
• Metadata Files:
  • Readme: README.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE

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README

        
PyCC

==============================

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

  - Spin-adapted CCD, CC2, CCSD, CCSD(T), and CC3 energies

  - Triples-drivers for various approximate triples methods

  - RHF-CC2 and CCSD and densities

  - EOM-CCSD

  - Real-time (RT) CC2, CCSD, and CC3 with a selection of integrators

  - GPU implementations for multiple methods

  - Single- and mixed-precision arithmetic

  - PAO-, PNO-, and PNO++-CCSD energies RT-CC

Future plans:

  - Linear and quadratic response functions

  - CC2 and CC3 excited states

  - Analytic gradients

Notes on PNO-CC: 

https://github.com/JoseMadriaga/Notes/blob/main/LocalCCSD.pdf

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:

  - [psi4](https://psicode.org)

  - [numpy](https://numpy.org/)

  - [opt_einsum](https://optimized-einsum.readthedocs.io/en/stable/)

  - [scipy](https://www.scipy.org/)

  - [pytorch](https://pytorch.org/)

### Authors

T. Daniel Crawford, Benjamin G. Peyton, Zhe Wang, Jose Madriaga

### Copyright

Copyright (c) 2024, T. Daniel Crawford

#### Acknowledgements

 

Project structure based on the 

[MolSSI's](https://molssi.org) [Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) Version 1.5.