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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

412

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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

643

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Theoretical and Computational Chemistry

Working Paper

Effects of CCSD effective Hamiltonian on Electronic Spectra of noble-gas atoms

Naoki Kitamura

Version 4 posted 05 June 2024

58

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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

485

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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

1,382

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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

333

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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

507

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Theoretical and Computational Chemistry

Working Paper

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

Simone Ghidinelli, Giovanna Longhi, Sergio Abbate, Christof Hättig, Sonia Coriani

Version 1 posted 28 October 2020

256

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Physical Chemistry

Working Paper

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Adeayo Ajala, Vamsee K. Voora, Narbe Mardirossian, Filipp Furche, Paesani Lab

Version 1 posted 27 November 2018

1,036

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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

595

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19 results in coupled cluster theory in Keywords: coupled cluster theory

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

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Effects of CCSD effective Hamiltonian on Electronic Spectra of noble-gas atoms

On the Accurate Description of Photoionization Dynamical Parameters

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.

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

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

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

19 results in Keywords: coupled cluster theory