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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

579

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Theoretical and Computational Chemistry

Working Paper

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

Giovanni Li Manni, Daniel Kats, David Tew, Ali Alavi

Version 1 posted 15 October 2018

876

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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

372

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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

672

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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

781

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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

189

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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

Molecular Geometry and Electronic Structure of Copper Corroles

Rina Bhowmick, Sabyasachi Roy Chowdhury, Bess Vlaisavljevich

Version 1 posted 29 May 2023

296

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1

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

277

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1

Citations

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

415

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14 results in CASPT2 in Keywords: CASPT2

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

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

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

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

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

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Molecular Geometry and Electronic Structure of Copper Corroles

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

Regularized CASPT2: an intruder-state-free approach

14 results in Keywords: CASPT2