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:
T. Daniel Crawford, Benjamin G. Peyton, Zhe Wang, Jose Madriaga
Copyright (c) 2024, T. Daniel Crawford
Project structure based on the MolSSI's Computational Molecular Science Python Cookiecutter Version 1.5.
