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Update README.md
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lothian authored Jan 14, 2024
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Expand Up @@ -10,15 +10,15 @@ 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
- Real-time (RT) CC2 and CCSD with a selection of integrators
- 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:
- RT-CC3
- Linear and quadratic response functions
- EOM-CC
- CC2 and CC3 excited states
- Analytic gradients

Notes on PNO-CC:
Expand All @@ -33,9 +33,13 @@ This package requires the following:
- [scipy](https://www.scipy.org/)
- [pytorch](https://pytorch.org/)

### Authors

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

### Copyright

Copyright (c) 2023, T. Daniel Crawford
Copyright (c) 2024, T. Daniel Crawford


#### Acknowledgements
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