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7 results in Keywords: MC-PDFT

Theoretical and Computational Chemistry

Working Paper

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi

Version 1 posted 13 September 2021

781

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Theoretical and Computational Chemistry

Working Paper

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

321

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Theoretical and Computational Chemistry

Working Paper

Variational Active Space Selection with MC-PDFT

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

Version 1 posted 19 June 2023

305

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Theoretical and Computational Chemistry

Working Paper

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

404

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Theoretical and Computational Chemistry

Working Paper

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi

Version 1 posted 16 May 2022

315

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Theoretical and Computational Chemistry

Working Paper

Machine-Learned Energy Functionals for Strongly Correlated Systems

Daniel King, Laura Gagliardi, Donald Truhlar

Version 3 posted 30 June 2021

848

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Theoretical and Computational Chemistry

Working Paper

Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP

Rulin Feng, Igor Ying Zhang, Xin Xu

Version 1 posted 24 February 2023

190

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7 results in MC-PDFT in Keywords: MC-PDFT

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Variational Active Space Selection with MC-PDFT

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

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Machine-Learned Energy Functionals for Strongly Correlated Systems

Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP

7 results in Keywords: MC-PDFT