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Inorganic Chemistry

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Theoretical and Computational Chemistry

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embedding methods

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3 results in Keywords: embedding methods

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

480

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Theoretical and Computational Chemistry

Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi

Version 1 posted 22 July 2019

595

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Theoretical and Computational Chemistry

Embedded Many-Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems

Gianluca Tirimbo, Vivek Sundaram, Björn Baumeier

Version 2 posted 11 June 2024

360

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1

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