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15 results in Keywords: CASPT2

Inorganic Chemistry

Working Paper

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Toru Shiozaki, Bess Vlaisavljevich

Version 2 posted 07 December 2021

759

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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

365

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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

320

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Citations

Theoretical and Computational Chemistry

Working Paper

FCIQMC–CASPT2 with Imaginary–Time–Averaged Wave Functions

Arta Safari, Robert Anderson, Ali Alavi, Giovanni Li Manni

Version 1 posted 01 November 2024

226

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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

239

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Citations

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

421

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Citations

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

984

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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

899

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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

424

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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

742

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15 results in CASPT2 in Keywords: CASPT2

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

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

FCIQMC–CASPT2 with Imaginary–Time–Averaged Wave Functions

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

Molecular Geometry and Electronic Structure of Copper Corroles

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

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

15 results in Keywords: CASPT2