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Inorganic Chemistry

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Theoretical and Computational Chemistry

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selected configuration interaction

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4 results in Keywords: selected configuration interaction

Theoretical and Computational Chemistry

Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

WooSeok Jeong, Carlo Alberto Gaggioli, Laura Gagliardi

Version 1 posted 03 August 2021

344

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Theoretical and Computational Chemistry

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferte, Julien Paquier, Barthelemy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Gregoire David, Jean-Paul Malrieu, Mickael Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama

Version 3 posted 24 April 2019

1,429

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Theoretical and Computational Chemistry

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Pierre-Francois Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama, Denis Jacquemin

Version 1 posted 19 December 2019

327

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Theoretical and Computational Chemistry

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Diptarka Hait, Norman Tubman, Daniel Levine, K. Birgitta Whaley, Martin Head-Gordon

Version 2 posted 22 August 2019

1,355

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