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Theoretical and Computational Chemistry

Working Paper

Origin Invariant Optical Rotation in the Length Dipole Gauge without London Atomic Orbitals

Marco Caricato

Version 1 posted 11 September 2020

174

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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

479

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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

240

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Theoretical and Computational Chemistry

Working Paper

The Orbital Picture of the First Dipole Hyperpolarizability from Many-Body Response Theory

Kaushik Nanda, Anna Krylov

Version 1 posted 03 March 2021

275

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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

1,171

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Physical Chemistry

Working Paper

XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions

Thomas Fransson, Iulia Emilia Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani, Andreas Dreuw

Version 2 posted 18 January 2021

763

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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

1,060

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Physical Chemistry

Review

An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation

Kristian Kriz, Lisa Schmidt, Alfred Andersson, Marie-Madeleine Walz, David van der Spoel

Version 1 posted 27 September 2022

406

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Theoretical and Computational Chemistry

Working Paper

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Kaushik Nanda, Sahil Gulania, Anna Krylov

Version 1 posted 16 November 2022

139

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Physical Chemistry

Working Paper

Influence of the Excitation Wavelength on First Order Hyperpolarizabilities and Optimal Gap Tuning of Range Separated Hybrid Functionals

Shyam Parshotam, Julianne M. Gibbs, Alex Brown

Version 1 posted 23 December 2022

99

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Refine Search

40 results in Coupled Cluster in Keywords: Coupled Cluster

Origin Invariant Optical Rotation in the Length Dipole Gauge without London Atomic Orbitals

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

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

The Orbital Picture of the First Dipole Hyperpolarizability from Many-Body Response Theory

Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities

XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions

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

An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Influence of the Excitation Wavelength on First Order Hyperpolarizabilities and Optimal Gap Tuning of Range Separated Hybrid Functionals

40 results in Keywords: Coupled Cluster