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Physical Chemistry

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Theoretical and Computational Chemistry

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Pair natural orbitals

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3 results in Keywords: Pair natural orbitals

Theoretical and Computational Chemistry

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai

Version 1 posted 25 January 2023

286

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Theoretical and Computational Chemistry

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

Version 1 posted 28 November 2022

299

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Theoretical and Computational Chemistry

Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory

Andy Jiang, Henry Schaefer III, Justin Turney

Version 1 posted 23 December 2024

50

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