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coupled-cluster theory

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5 results in Keywords: coupled-cluster theory

Theoretical and Computational Chemistry

On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions

Garrette Pauley Paran, Cansu Utku, Thomas Jagau

Version 1 posted 06 December 2023

70

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Theoretical and Computational Chemistry

Coupled-Cluster Treatment of Complex Open-Shell Systems: The Case of Single-Molecule Magnets

Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grueneis, Thomas-C. Jagau

Version 1 posted 15 March 2024

296

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Theoretical and Computational Chemistry

Coupled-Cluster Density-Based Many-Body Expansion

Kevin Focke, Christoph Jacob

Version 2 posted 26 September 2023

311

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Theoretical and Computational Chemistry

A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method

Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau

Version 1 posted 12 October 2022

128

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Physical Chemistry

Accurate and Efficient Open-Source Implementation of Domain-Based Local Pair Natural Orbital (DLPNO) Coupled-Cluster Theory Using a t1-Transformed Hamiltonian

Andy Jiang, Zachary Glick, David Poole, Justin Turney, David Sherrill, Henry Schaefer

Version 1 posted 11 June 2024

313

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1

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