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add double unitary coupled-cluster (DUCC) code
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npbauman authored and ajaypanyala committed Jul 11, 2023
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4 changes: 2 additions & 2 deletions README.md
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## Overview

**ExaChem** is a suite of scalable electronic structure methods to perform ground and excited-state calculations on molecular systems. These methodologies are implemented using the **T**ensor **A**lgebra for **M**any-body **M**ethods ([TAMM](https://github.com/NWChemEx-Project/TAMM)) library. TAMM is a parallel tensor algebra library for performance-portable development of scalable electronic structure methods that can be run on modern exascale computing platforms. ExaChem currently includes implementations of: Hartree-Fock (HF), MP2, CCSD, CCSD(T), CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, and GFCCSD. ExaChem and TAMM are actively being developed and maintained at the Pacific Northwest National Laboratory ([PNNL](https://pnnl.gov)) and distributed as open-source under the terms of the Apache License version 2.0.
**ExaChem** is a suite of scalable electronic structure methods to perform ground and excited-state calculations on molecular systems. These methodologies are implemented using the **T**ensor **A**lgebra for **M**any-body **M**ethods ([TAMM](https://github.com/NWChemEx-Project/TAMM)) library. TAMM is a parallel tensor algebra library for performance-portable development of scalable electronic structure methods that can be run on modern exascale computing platforms. ExaChem currently includes implementations of: Hartree-Fock (HF), MP2, CC2, CCSD, CCSD(T), CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, GFCCSD and double unitary coupled-cluster (DUCC). ExaChem and TAMM are actively being developed and maintained at the Pacific Northwest National Laboratory ([PNNL](https://pnnl.gov)) and distributed as open-source under the terms of the Apache License version 2.0.


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The TAMM library (core infrastructure and current optimizations), the ground-state formulations of the closed-shell CCSD, and CCSD(T) methods have been supported by the [NWChemEx](https://nwchemex-project.github.io/NWChemEx) project, funded through the Exascale Computing Project (ECP) (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.

The development of additional TAMM capabilities and methodologies (CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, and GFCCSD) are supported by the [Center for Scalable Predictive Methods for Excitations and Correlated Phenomena (SPEC)](https://spec.labworks.org/home) under FWP 70942, which is funded as part of the Computational Chemical Sciences (CCS) program by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences at PNNL. PNNL is a multi-program national laboratory operated by Battelle Memorial Institute for the United States Department of Energy under DOE contract number DE-AC05-76RL01830.
The development of additional TAMM capabilities and methodologies (HF, MP2, CC2, CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, and GFCCSD) are supported by the [Center for Scalable Predictive Methods for Excitations and Correlated Phenomena (SPEC)](https://spec.labworks.org/home) under FWP 70942, which is funded as part of the Computational Chemical Sciences (CCS) program by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences at PNNL. The double unitary coupled-cluster (DUCC) development is supported under FWP 72689 (Embedding QC into Many-body Frameworks for Strongly Correlated Molecular and Materials Systems) funded by the DOE BES "Materials and Chemical Sciences Research for Quantum Information Science" program. PNNL is a multi-program national laboratory operated by Battelle Memorial Institute for the United States Department of Energy under DOE contract number DE-AC05-76RL01830.
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