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9 results in Keywords: EOM-CCSD

Theoretical and Computational Chemistry

Working Paper

Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay.

Nayanthara Karippara Jayadev, Wojciech Skomorowski, Anna. I. Krylov

Version 1 posted 18 July 2023

215

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Theoretical and Computational Chemistry

Working Paper

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation

Wojciech Skomorowski, Anna Krylov

Version 1 posted 10 November 2020

549

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Theoretical and Computational Chemistry

Working Paper

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Numerical Examples and Benchmarks

Wojciech Skomorowski, Anna Krylov

Version 1 posted 10 November 2020

367

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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

460

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Theoretical and Computational Chemistry

Working Paper

The Quest to Uncover the Nature of Benzonitrile Anion

Sahil Gulania, Thomas-C. Jagau, Andrei Sanov, Anna I. Krylov

Version 1 posted 06 December 2019

407

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Theoretical and Computational Chemistry

Working Paper

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

Soumi Haldar, Achintya Kumar Dutta

Version 1 posted 17 February 2020

353

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Physical Chemistry

Working Paper

Assessing the Accuracy of Simplified Coupled Cluster Methods for Electronic Excited States in F0 Actinide Compounds

Artur Nowak, Paweł Tecmer, Katharina Boguslawski

Version 1 posted 02 July 2019

529

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Theoretical and Computational Chemistry

Working Paper

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

Kaushik Nanda, Anna Krylov

Version 1 posted 06 July 2020

252

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Theoretical and Computational Chemistry

Working Paper

Unveiling the UV photofragmentation pathways of dimethyl disulfide initiated by a Rydberg excitation

Varun Rishi, Neil Cole-Filipiak, Krupa Ramasesha, Laura M. McCaslin

Version 1 posted 31 May 2023

218

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9 results in EOM-CCSD in Keywords: EOM-CCSD

Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay.

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Numerical Examples and Benchmarks

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

The Quest to Uncover the Nature of Benzonitrile Anion

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

Assessing the Accuracy of Simplified Coupled Cluster Methods for Electronic Excited States in F0 Actinide Compounds

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

Unveiling the UV photofragmentation pathways of dimethyl disulfide initiated by a Rydberg excitation

9 results in Keywords: EOM-CCSD