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Theoretical and Computational Chemistry

Working Paper

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Pierre-Francois Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama, Denis Jacquemin

Version 1 posted 19 December 2019

338

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Theoretical and Computational Chemistry

Working Paper

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

Kaihua Zhang, Ty Balduf, Marco Caricato

Version 3 posted 11 February 2021

628

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Theoretical and Computational Chemistry

Working Paper

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Benjamin Peyton, Connor Briggs, Ruhee D'Cunha, Johannes T. Margraf, Thomas Crawford

Version 1 posted 02 April 2020

662

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Theoretical and Computational Chemistry

Working Paper

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Torsha Moitra, Alexander C. Paul, Piero Decleva, Henrik Koch, Sonia Coriani

Version 2 posted 10 February 2022

353

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Theoretical and Computational Chemistry

Working Paper

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

Josefine Andersen, Kaushik D. Nanda, Anna I. Krylov, Sonia Coriani

Version 1 posted 20 September 2021

405

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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

871

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Physical Chemistry

Working Paper

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen, Péter Szalay

Version 1 posted 18 February 2020

604

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Daniil Fedotov, Alexander C. Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Henrik Koch, Sonia Coriani, Roberto Improta

Version 1 posted 03 November 2020

311

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Theoretical and Computational Chemistry

Working Paper

Transient Absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Daniil A. Fedotov, Alexander C. Paul, Henrik Koch, Fabrizio Santoro, Sonia Coriani, Roberto Improta

Version 1 posted 24 September 2021

303

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1

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Physical Chemistry

Working Paper

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Marta L. Vidal, Michael Epshtein, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Stephen Leone, Anna I. Krylov, Sonia Coriani

Version 2 posted 25 September 2020

688

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Refine Search

19 results in Coupled Cluster Theory in Keywords: Coupled Cluster Theory

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

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

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Transient Absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

19 results in Keywords: Coupled Cluster Theory