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Theoretical and Computational Chemistry

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localized active space

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3 results in Keywords: localized active space

Theoretical and Computational Chemistry

Localized Quantum Chemistry on Quantum Computers

Matthew Otten, Matthew Hermes, Riddhish Pandharkar, Yuri Alexeev, Stephen Gray, Laura Gagliardi

Version 2 posted 08 March 2022

828

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2

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Theoretical and Computational Chemistry

Localized Active Space State Interaction: A Multireference Method For Chemical Insight

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

Version 1 posted 23 May 2022

483

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1

Citations

Theoretical and Computational Chemistry

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems

Valay Agarawal, Daniel King, Matthew Hermes, Laura Gagliardi

Version 1 posted 25 March 2024

91

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