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Physical Chemistry

Working Paper

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

476

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Theoretical and Computational Chemistry

Working Paper

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

Tamara Papp, Peter Nagy, Tamas Kegl

Version 1 posted 18 December 2024

26

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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

349

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Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani

Version 1 posted 02 July 2020

451

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Theoretical and Computational Chemistry

Working Paper

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Diptarka Hait, Norman Tubman, Daniel Levine, K. Birgitta Whaley, Martin Head-Gordon

Version 2 posted 22 August 2019

1,457

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Theoretical and Computational Chemistry

Working Paper

On the Accurate Description of Photoionization Dynamical Parameters

Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani, Piero Decleva

Version 1 posted 06 May 2020

506

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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

880

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Theoretical and Computational Chemistry

Working Paper

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Edmund Doerkson, Ryan Fortenberry

Version 1 posted 17 January 2020

565

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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

708

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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

443

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20 results in Coupled cluster theory in Keywords: Coupled cluster theory

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

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

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

On the Accurate Description of Photoionization Dynamical Parameters

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

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

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

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

20 results in Keywords: Coupled cluster theory