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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

Chemical reviews, 2012-01, Vol.112 (1), p.108-181

2012

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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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Multireference Approaches for Excited States of Molecules

Chemical reviews, 2018-08, Vol.118 (15), p.7293-7361

2018

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Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3757-3765

2014

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Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5523-5531

2019

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Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.202-209

2017

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Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.468-474

2020

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

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4213-4225

2020

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Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.439-449

2021

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Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States

Journal of chemical theory and computation, 2016-11, Vol.12 (11), p.5477-5482

2016

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Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-06, Vol.116 (25), p.6702-6710

2012

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Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects

Journal of computational chemistry, 2024-09, Vol.45 (23), p.1968-1979

2024

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Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

Journal of computational chemistry, 2024-05, Vol.45 (14), p.1078-1086

2024

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Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations

Journal of chemical theory and computation, 2024-05, Vol.20 (9), p.3420-3425

2024

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Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces

Journal of chemical theory and computation, 2023-06, Vol.19 (12), p.3580-3600

2023

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Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models

Journal of chemical theory and computation, 2022-11, Vol.18 (11), p.6794-6801

2022

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Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5859-5869

2018

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A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104301-104301

2014

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Columbus-a program system for advanced multireference theory calculations

Wiley interdisciplinary reviews. Computational molecular science, 2011-03, Vol.1 (2), p.191-199

2011

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Benchmark Studies on the Building Blocks of DNA. 3. Watson–Crick and Stacked Base Pairs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (15), p.3149-3157

2013

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Characterization of the excited states of DNA building blocks: a coupled cluster computational study

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (34), p.23596-23606

2016

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Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5705-5711

2015

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Performance of Multilevel Methods for Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (37), p.6548-6557

2022

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Accuracy of projected atomic virtual orbital space in embedding applications

Molecular physics, 2024-08, Vol.122 (15-16)

2024

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Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124104-124104-9

2009

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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

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

Multireference Approaches for Excited States of Molecules

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces

Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

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

Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States

Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region

Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects

Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations

Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces

Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

Columbus-a program system for advanced multireference theory calculations

Benchmark Studies on the Building Blocks of DNA. 3. Watson–Crick and Stacked Base Pairs

Characterization of the excited states of DNA building blocks: a coupled cluster computational study

Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT

Performance of Multilevel Methods for Excited States

Accuracy of projected atomic virtual orbital space in embedding applications

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

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