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13 results in Keywords: CASPT2

Physical Chemistry

Working Paper

Thymine Dimerization Induced by Oxidative DNA Lesions and Epigenetic Intermediates via Triplet-Triplet Energy Transfer

Mauricio Lineros-Rosa, Antonio Francés-Monerris, Antonio Monari, Miguel Angél Miranda, Virginie Lhiaubet-Vallet

Version 1 posted 10 August 2020

326

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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

546

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Theoretical and Computational Chemistry

Working Paper

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

Yoshio Nishimoto

Version 3 posted 05 May 2021

529

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Theoretical and Computational Chemistry

Working Paper

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Gustavo Cárdenas, Juan Jose Nogueira

Version 1 posted 04 September 2020

587

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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

155

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Citations

Theoretical and Computational Chemistry

Working Paper

HOMER: A reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states

Enrique M. Arpa, Bo Durbeej

Version 1 posted 23 February 2023

212

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Citations

Theoretical and Computational Chemistry

Working Paper

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Gabriela Drabik, Mariusz Radoń

Version 1 posted 24 January 2024

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Theoretical and Computational Chemistry

Working Paper

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Arta A. Safari, Giovanni Li Manni, Robert J. Anderson

Version 1 posted 28 July 2023

157

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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

287

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Theoretical and Computational Chemistry

Working Paper

Regularized CASPT2: an intruder-state-free approach

Stefano Battaglia, Lina Fransén, Ignacio Fdez. Galván, Roland Lindh

Version 2 posted 28 June 2022

383

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13 results in CASPT2 in Keywords: CASPT2

Thymine Dimerization Induced by Oxidative DNA Lesions and Epigenetic Intermediates via Triplet-Triplet Energy Transfer

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

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

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

HOMER: A reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Regularized CASPT2: an intruder-state-free approach

13 results in Keywords: CASPT2