Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Chemical Physics

• Publication date

  2012-06-05

• Fields of study

  Physics, Chemistry

• Identifiers
  DOI 10.1016/J.CHEMPHYS.2011.11.033
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

  2011cited by this paper
• Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces.

  2011cited by this paper
• A state-specific partially internally contracted multireference coupled cluster approach.

  2011cited by this paper
• Geometries and adiabatic excitation energies of the low-lying valence states of CNC, C2N, N3 and NCO studied with the electron-attached and ionized equation-of-motion coupled-cluster methodologies

  2011cited by this paper
• New coupled cluster approaches based on the unrestricted Hartree-Fock reference for treating molecules with multireference character.

  2011cited by this paper
• Multireference coupled-cluster theory: the easy way.

  2011cited by this paper
• Multi-reference state-universal coupled-cluster approaches to electronically excited states.

  2011cited by this paper
• Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly.

  2011cited by this paper
• The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree-Fock reference.

  2011cited by this paper
• A universal state-selective approach to multireference coupled-cluster non-iterative corrections.

  2011cited by this paper
• The ‘tailored’ CCSD(T) description of the automerization of cyclobutadiene

  2011cited by this paper
• An orbital-invariant internally contracted multireference coupled cluster approach.

  2011cited by this paper
• Strongly contracted canonical transformation theory.

  2010cited by this paper
• Improving upon CCSD(TQ(f)) for potential energy surfaces: ΛCCSD(TQ(f)) models.

  2010cited by this paper
• Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene

  2010cited by this paper
• Perturbative triples corrections in state-specific multireference coupled cluster theory.

  2010cited by this paper
• Alternative perturbation theories for triple excitations in coupled-cluster theory

  2010cited by this paper
• A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces.

  2010cited by this paper
• Active-space coupled-cluster methods

  2010cited by this paper
• Insights into the orbital invariance problem in state-specific multireference coupled cluster theory.

  2010cited by this paper
• The coupled-cluster revolution

  2010cited by this paper
• Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals.

  2010cited by this paper
• Multireference coupled‐cluster methods for ground and low‐lying excited states. A benchmark illustration on CH + potentials

  2010cited by this paper
• Model space incompleteness in multireference state-universal and state-selective coupled-cluster theories

  2010cited by this paper
• Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory.

  2010cited by this paper
• Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states.

  2010cited by this paper
• A coupled cluster approach with a hybrid treatment of connected triple excitations: implementation and applications for open-shell systems.

  2010cited by this paper
• A tractable and accurate electronic structure method for static correlations: the perfect hextuples model.

  2010cited by this paper
• Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

  2009cited by this paper
• A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps

  2009cited by this paper
• State specific equation of motion coupled cluster method in general active space.

  2009cited by this paper
• Multi-reference coupled-cluster study of the potential energy surface of the hydrogen fluoride dissociation including excited states

  2009cited by this paper
• Analytic gradients for the state-specific multireference coupled cluster singles and doubles model.

  2009cited by this paper
• Low-lying valence excited states of CNC, C2N, N3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies

  2009cited by this paper
• Dissociating N2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

  2009cited by this paper
• The perfect quadruples model for electron correlation in a valence active space.

  2009cited by this paper
• Efficient realization of the Fock-space coupled-cluster method with connected triple excitations

  2009cited by this paper
• Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces.

  2009cited by this paper
• Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives.

  2009cited by this paper
• Method of moments for the continuous transition between the Brillouin–Wigner-type and Rayleigh–Schrödinger-type multireference coupled cluster theories

  2009cited by this paper
• Left‐eigenstate completely renormalized equation‐of‐motion coupled‐cluster methods: Review of key concepts, extension to excited states of open‐shell systems, and comparison with electron‐attached and ionized approaches

  2009cited by this paper
• An exponential multi-reference wavefunction ansatz: connectivity analysis and application to N2

  2008cited by this paper
• Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the formula for general active spaces and its applications for multibond breaking systems.

  2008cited by this paper
• Higher excitations for an exponential multireference wavefunction Ansatz and single-reference based multireference coupled cluster Ansatz: application to model systems H(4), P(4), and BeH(2).

  2008cited by this paper
• Full potential energy curve for N2 by the reduced multireference coupled-cluster method.

  2008cited by this paper
• Multireference Brillouin-Wigner coupled cluster method with singles, doubles, and triples: efficient implementation and comparison with approximate approaches.

  2008cited by this paper
• Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations.

  2008cited by this paper
• Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method.

  2008cited by this paper
• Study of energetics of end‐on and side‐on peroxide coordination in ligated Cu2O2 models with State‐Specific Equation of Motion Coupled Cluster Method

  2008cited by this paper
• Performance of block correlated coupled cluster method with the CASSCF reference function for the prediction of activation barriers, spectroscopic constants in diatomic molecules, and singlet-triplet gaps in diradicals.

  2008cited by this paper
• Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.

  2008cited by this paper
• Application of double ionization state-specific equation of motion coupled cluster method to organic diradicals.

  2008cited by this paper
• Improving upon CCSD(T): LambdaCCSD(T). II. Stationary formulation and derivatives.

  2008cited by this paper
• Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states.

  2008cited by this paper
• Intermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies.

  2008cited by this paper
• Biorthogonal method of moments of coupled‐cluster equations: Alternative derivation, further considerations, and application to a model magnetic system

  2008cited by this paper
• Application of renormalized coupled-cluster methods to potential function of water

  2008cited by this paper
• A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions.

  2008cited by this paper
• A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states.

  2008cited by this paper
• Spectroscopic constants of single-bond diatomic molecules and singlet-triplet gaps of diradicals by the block-correlated coupled cluster theory.

  2008cited by this paper
• Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

  2008cited by this paper
• Canonical transformation theory from extended normal ordering.

  2007cited by this paper
• Efficient multiparticle sampling in Monte Carlo simulations on fluids: application to polarizable models.

  2007cited by this paper
• Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method.

  2007cited by this paper
• A Critical Assessment of Coupled Cluster Method in Quantum Chemistry

  2007cited by this paper
• On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules

  2007cited by this paper
• Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.

  2007cited by this paper
• Anti-hermitian part of the contracted Schrödinger equation for the direct calculation of two-electron reduced density matrices

  2007cited by this paper
• Extension of the renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed hamiltonian to open-shell systems: a benchmark study.

  2007cited by this paper
• Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: the formulation and test applications for single bond breaking.

  2007cited by this paper
• Coupling term derivation and general implementation of state-specific multireference coupled cluster theories.

  2007cited by this paper
• Coupled-cluster and configuration-interaction calculations for heavy nuclei.

  2007cited by this paper
• Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States.

  2007cited by this paper
• Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.

  2007cited by this paper
• Breaking bonds with the left eigenstate completely renormalized coupled-cluster method.

  2007cited by this paper
• Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.

  2007cited by this paper
• Coupled-cluster theory in quantum chemistry

  2007cited by this paper
• Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.

  2007cited by this paper
• Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions

  2006cited by this paper
• Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H2

  2006cited by this paper
• Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

  2006cited by this paper
• Higher-order equation-of-motion coupled-cluster methods for ionization processes.

  2006cited by this paper
• Coupled-cluster with active space selected higher amplitudes: performance of seminatural orbitals for ground and excited state calculations.

  2006cited by this paper
• Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations

  2006cited by this paper
• The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods

  2006cited by this paper
• General-model-space state-universal coupled-cluster methods for excited states: diagonal noniterative triple corrections.

  2006cited by this paper
• Canonical transformation theory for multireference problems.

  2006cited by this paper
• Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples.

  2006cited by this paper
• High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems.

  2006cited by this paper
• Active-space coupled-cluster methods through connected quadruple excitations.

  2006cited by this paper
• Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference.

  2006cited by this paper
• Initial applications of an exponential multi-reference wavefunction ansatz

  2006cited by this paper
• Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples.

  2006cited by this paper
• Potential energy surface of the electron excited states in the state-specific multi-reference coupled cluster theory. Hydrogen fluoride dissociation

  2006cited by this paper
• Extension of the active‐space equation‐of‐motion coupled‐cluster methods to radical systems: The EA‐EOMCCSDt and IP‐EOMCCSDt approaches

  2006cited by this paper
• Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods.

  2006cited by this paper
• Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone.

  2006cited by this paper
• Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals

  2006cited by this paper
• Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules.

  2006cited by this paper
• Automated generation of coupled-cluster diagrams: implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference.

  2005cited by this paper

• Extension of the CIPSI-driven CC( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e5822" altimg="si899.svg"> <mml:mi>P</mml:mi> </mml:math> ; <mml:math xmlns:mml="htt

  2026cites this paper
• Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

  2025cites this paper
• Erratum: "Noniterative triple excitations contributions in equation-of-motion coupled-cluster theory for singlet and triplet excitation energies of closed-shell systems" [J. Chem. Phys. 163, 134117 (2025)].

  2025cites this paper
• Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians

  2025cites this paper
• Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks

  2025influential citation
• Orbital optimisation with spin-unrestricted and projected geminals reference

  2025cites this paper
• Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections.

  2024cites this paper
• Extension of the active-orbital-based and adaptive CC(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1889" altimg="si326.svg"><mml:mi>P</mml:mi></mml:math>;<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1894" altimg="si330.svg"><mml

  2024cites this paper
• The Singlet–Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(P;Q) Study

  2024cites this paper
• Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

  2024cites this paper
• Exploring Ground and Excited States Via Single Reference Coupled-Cluster Theory and Algebraic Geometry

  2024cites this paper
• Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo

  2024cites this paper
• Complete Active Space Iterative Coupled Cluster Theory

  2024cites this paper
• Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods

  2024cites this paper
• Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions.

  2023cites this paper
• Unitary Coupled Cluster: Seizing the Quantum Moment

  2023cites this paper
• Mapping renormalized coupled cluster methods to quantum computers through a compact unitary representation of nonunitary operators

  2022cites this paper
• Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators.

  2022cites this paper
• Diradical character of the bond breaking in the reaction of Br2 with benzene: Reliable barriers using the CR-CC(2,3) method

  2021cites this paper
• Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost.

  2021cites this paper
• Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?

  2021cites this paper
• Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers

  2021cites this paper
• Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters

  2021cites this paper
• Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomers

  2021cites this paper
• Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative Corrections.

  2021cites this paper
• Psi4 1.4: Open-source software for high-throughput quantum chemistry.

  2020influential citation
• Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory.

  2020cites this paper
• Mathematical Aspects of Coupled-Cluster Theory in Chemistry

  2020cites this paper
• Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states

  2020cites this paper
• Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC(P;Q) formalism

  2020cites this paper
• Tailored coupled cluster theory in varying correlation regimes.

  2020cites this paper
• Recent developments in the general atomic and molecular electronic structure system.

  2020cites this paper
• Pre-processing the nuclear many-body problem

  2019cites this paper
• Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations.

  2019cites this paper
• Application of the coupled-cluster CC(P;Q) approaches to the magnesium dimer

  2019cites this paper
• Discrepancy between experimental and theoretical β-decay rates resolved from first principles

  2019cites this paper
• The beryllium bond

  2019cites this paper
• Implementation of the full CCSDT electronic structure model with tensor decompositions

  2019cites this paper
• Implementation of the full CCSDT electronic structure model with tensor decompositions.

  2019cites this paper
• Regularized and Renormalized Many-Body Techniques for Describing Correlated Molecular Systems: A Coupled-Cluster Perspective

  2018cites this paper
• Partially linearized external models to active‐space coupled‐cluster through connected hextuple excitations

  2018cites this paper
• Efficient singular‐value decomposition of the coupled‐cluster triple excitation amplitudes

  2018cites this paper
• Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy.

  2018cites this paper
• Novel strategy to implement active-space coupled-cluster methods.

  2018cites this paper
• Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches.

  2017cites this paper
• Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations

  2017cites this paper
• Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree

  2017cites this paper
• Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle-One-Hole and Four-Particle-Two-Hole Excitations.

  2017cites this paper
• Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces.

  2016cites this paper
• Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.

  2016cites this paper
• A state-specific multi-reference coupled-cluster approach with a cost-effective treatment of connected triples: implementation to geometry optimisation

  2016cites this paper
• Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

  2016cites this paper
• Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm

  2016cites this paper
• Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

  2016cites this paper
• Convergence of coupled cluster perturbation theory.

  2016cites this paper
• Computational Modeling of Small Molecules

  2015cites this paper
• Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies

  2015cites this paper
• State‐specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

  2015cites this paper
• How can [Mo(IV)(CN)6](2-), an apparently octahedral (d)(2) complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements.

  2015cites this paper
• The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.

  2015cites this paper
• Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians.

  2014cites this paper
• Coupled‐cluster reaction barriers of HO2+H2O+O3 : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry

  2014cites this paper
• Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations.

  2014cites this paper
• Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water

  2014cites this paper
• Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states

  2014cites this paper
• Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices

  2014cites this paper
• Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.

  2014cites this paper
• Hybrid coupled cluster methods based on the split virtual orbitals: barrier heights of reactions and spectroscopic constants of open-shell diatomic molecules.

  2013cites this paper
• Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach.

  2013cites this paper
• Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences.

  2013cites this paper
• 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.

  2013cites this paper
• Bridging single and multireference coupled cluster theories with universal state selective formalism.

  2013cites this paper
• Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock‐space coupled cluster approach

  2013cites this paper
• Relaxed active space: fixing tailored-CC with high order coupled cluster. II.

  2012cites this paper
• Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems.

  2012cites this paper