Search

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

853

Downloads

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

411

Downloads

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

321

Downloads

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

328

Downloads

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

843

Downloads

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

327

Downloads

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

210

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Automated Multireference Vertical Excitations for Transition Metal Compounds

Jacob Wardzala, Daniel King, Laura Gagliardi

Version 1 posted 26 December 2024

0

Downloads

Refine Search

8 results in MC-PDFT in Keywords: MC-PDFT

Machine-Learned Energy Functionals for Strongly Correlated Systems

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

Variational Active Space Selection with MC-PDFT

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

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

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

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

Automated Multireference Vertical Excitations for Transition Metal Compounds

8 results in Keywords: MC-PDFT