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Theoretical and Computational Chemistry

Working Paper

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

Katarzyna Madajczyk, Piotr Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka

Version 1 posted 13 January 2021

542

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Theoretical and Computational Chemistry

Working Paper

Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities

Johannes T. Margraf, Christian Kunkel, Karsten Reuter

Version 2 posted 30 April 2019

1,186

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Theoretical and Computational Chemistry

Working Paper

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner

Version 3 posted 31 January 2022

1,114

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Theoretical and Computational Chemistry

Working Paper

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme

Version 3 posted 03 May 2021

1,003

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Theoretical and Computational Chemistry

Working Paper

Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules

Uğur Bozkaya, Betül Ermiş

Version 2 posted 27 July 2020

565

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Theoretical and Computational Chemistry

Working Paper

General Framework for Calculating Spin–orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 03 May 2019

515

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Theoretical and Computational Chemistry

Working Paper

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

Sebastian Dick, Marivi Fernandez-Serra

Version 1 posted 06 August 2019

592

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Theoretical and Computational Chemistry

Working Paper

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 09 April 2018

637

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Theoretical and Computational Chemistry

Working Paper

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

Manoj Kumar Kesharwani, Nitai Sylvetsky, Debashree Manna, Jan M.L. Martin

Version 2 posted 31 January 2018

817

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Theoretical and Computational Chemistry

Working Paper

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

joshua wallace hollett, Pierre-Francois Loos

Version 1 posted 28 August 2019

721

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44 results in Coupled Cluster in Keywords: Coupled Cluster

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules

General Framework for Calculating Spin–orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

44 results in Keywords: Coupled Cluster