Search

18 results in Keywords: Coupled Cluster Theory

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

291

Downloads

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

295

Downloads

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

636

Downloads

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

593

Downloads

Citations

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

435

Downloads

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

484

Downloads

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

861

Downloads

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

679

Downloads

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

1,357

Downloads

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

411

Downloads

Search

Refine Search

18 results in Coupled Cluster Theory in Keywords: Coupled Cluster Theory

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

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

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

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

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

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

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

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.

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

18 results in Keywords: Coupled Cluster Theory