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Coupled-cluster techniques for computational chemistry: The CFOUR program package

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214108-214108

2020

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The Grignard Reaction – Unraveling a Chemical Puzzle

Journal of the American Chemical Society, 2020-02, Vol.142 (6), p.2984-2994

2020

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Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4873-4884

2019

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Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5180-5191

2018

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Generalized Many-Body Expanded Full Configuration Interaction Theory

The journal of physical chemistry letters, 2019-12, Vol.10 (24), p.7910-7915

2019

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Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1044-1056

2017

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Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5360-5371

2018

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Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6819-6831

2021

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Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit

The journal of physical chemistry letters, 2017-09, Vol.8 (18), p.4633-4639

2017

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Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

The Journal of chemical physics, 2011-08, Vol.135 (8), p.084114-084114-7

2011

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DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

The Journal of chemical physics, 2021-04, Vol.154 (16), p.164110-164110

2021

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The Ground State Electronic Energy of Benzene

The journal of physical chemistry letters, 2020-10, Vol.11 (20), p.8922-8929

2020

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Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (38), p.8292-8303

2024

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Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4284-4295

2016

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Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

The Journal of chemical physics, 2018-01, Vol.148 (4), p.044108-044108

2018

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MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4663-4675

2024

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Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-08, Vol.128 (32), p.6806-6818

2024

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A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

The Journal of chemical physics, 2021-08, Vol.155 (7), p.074105-074105

2021

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Ground and excited state first-order properties in many-body expanded full configuration interaction theory

The Journal of chemical physics, 2020-10, Vol.153 (15), p.154107-154107

2020

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Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set

The journal of physical chemistry letters, 2024-10, Vol.15 (39), p.9881-9887

2024

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Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

The Journal of chemical physics, 2015-08, Vol.143 (6), p.064102-064102

2015

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Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164107-164107

2014

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Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules

Journal of chemical theory and computation, 2024-01, Vol.20 (2), p.787-798

2024

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Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1572-1592

2019

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Coupled-cluster techniques for computational chemistry: The CFOUR program package

The Grignard Reaction – Unraveling a Chemical Puzzle

Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime

Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime

Generalized Many-Body Expanded Full Configuration Interaction Theory

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

The Ground State Electronic Energy of Benzene

Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations

Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction

A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

Ground and excited state first-order properties in many-body expanded full configuration interaction theory

Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules

Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory

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