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Inorganic Chemistry

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wavefunction theory

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2 results in Keywords: wavefunction theory

Theoretical and Computational Chemistry

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

Christopher Ehlert, Anna Piras, Ganna Gryn'ova

Version 2 posted 06 March 2023

632

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Inorganic Chemistry

Fragment-Based Restricted Active Space Configuration Interaction with Second-order corrections Embedded in Periodic Hartree-Fock Wavefunction

Hung-Hsuan Lin, Lorenzo Maschio, Daniel Kats, Denis Usvyat, Thomas Heine

Version 1 posted 08 October 2020

413

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