Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Long-Range N–N Bonding by Rydberg Electrons

(2020) Maxim V. Ivanov et al.   Journal of Physical Chemistry Letters

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

(2020) Maxim V. Ivanov et al.   Journal of Physical Chemistry Letters

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

(2020) Sarai D. Folkestad et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2020) Devin A. Matthews et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

(2020) Maxim V. Ivanov et al.   Journal of Physical Chemistry Letters

From orbitals to observables and back

(2020) Anna I. Krylov   JOURNAL OF CHEMICAL PHYSICS

Equation-of-motion coupled-cluster theory for double electron attachment with spin–orbit coupling

(2020) Minggang Guo et al.   JOURNAL OF CHEMICAL PHYSICS

New and Efficient Implementation of CC3

(2020) Alexander C. Paul et al.   Journal of Chemical Theory and Computation

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

(2019) Xintian Feng et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) Pavel Pokhilko et al.   JOURNAL OF CHEMICAL PHYSICS

An Orbital Invariant Similarity Constrained Coupled Cluster Model

(2019) Eirik F. Kjønstad et al.   Journal of Chemical Theory and Computation

Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods

(2018) Denis Bokhan et al.   CHEMICAL PHYSICS LETTERS

Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

(2018) Shirin Faraji et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

(2018) Natalie Orms et al.   Journal of Chemical Theory and Computation

Benchmarking Excited-State Calculations Using Exciton Properties

(2018) Stefanie A. Mewes et al.   Journal of Chemical Theory and Computation

Double precision is not needed for many-body calculations: Emergent conventional wisdom

(2018) Pavel Pokhilko et al.   Journal of Chemical Theory and Computation

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Crossing conditions in coupled cluster theory

(2017) Eirik F. Kjønstad et al.   JOURNAL OF CHEMICAL PHYSICS

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics

(2017) Eirik F. Kjønstad et al.   Journal of Physical Chemistry Letters

Entanglement entropy of electronic excitations

(2016) Felix Plasser   JOURNAL OF CHEMICAL PHYSICS

Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks

(2016) Kaushik D. Nanda et al.   JOURNAL OF CHEMICAL PHYSICS

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

(2015) Kaushik D. Nanda et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

(2014) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. II. Applications

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

(2014) Samer Gozem et al.   Journal of Chemical Theory and Computation

What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems

(2014) Spiridoula Matsika et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions

(2013) Jun Shen et al.   JOURNAL OF CHEMICAL PHYSICS

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

(2013) Samer Gozem et al.   Journal of Chemical Theory and Computation

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment

(2012) Mark A. Watson et al.   Journal of Chemical Theory and Computation

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods

(2012) Samer Gozem et al.   Journal of Chemical Theory and Computation

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multireference Double Electron Attached Coupled Cluster Method with Full Inclusion of the Connected Triple Excitations: MR-DA-CCSDT

(2011) Monika Musiał et al.   Journal of Chemical Theory and Computation

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The coupled-cluster revolution

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies

(2009) Hanna Reisler et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Electronic structure and bonding of ozone

(2008) Apostolos Kalemos et al.   JOURNAL OF CHEMICAL PHYSICS

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

(2008) Prashant U. Manohar et al.   JOURNAL OF CHEMICAL PHYSICS