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Theoretical and Computational Chemistry

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Active Space Selection

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5 results in Keywords: Active Space Selection

Theoretical and Computational Chemistry

Automated Multireference Vertical Excitations for Transition Metal Compounds

Jacob Wardzala, Daniel King, Laura Gagliardi

Version 1 posted 26 December 2024

188

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Theoretical and Computational Chemistry

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Jacob Wardzala, Daniel King, Lawal Ogunfowora, Brett Savoie, Laura Gagliardi

Version 1 posted 08 December 2023

350

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Theoretical and Computational Chemistry

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Version 1 posted 08 January 2021

947

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Theoretical and Computational Chemistry

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Daniel King, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 15 June 2022

431

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Theoretical and Computational Chemistry

Variational Active Space Selection with MC-PDFT

Daniel S. King, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 19 June 2023

369

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