A Critical Assessment of Coupled Cluster Method in Quantum Chemistry
book
January 1999
An efficient matrix product operator representation of the quantum chemical Hamiltonian
journal
December 2015
Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations
journal
September 2016
Electron correlations in narrow energy bands. II. The degenerate band case
journal
January 1964
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4
journal
November 2003
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal
May 1993
Valence bond corrected single reference coupled cluster approach
journal
September 1994
Singlet-paired coupled cluster theory for open shells
journal
June 2016
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal
February 1982
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH + , CO, and H 2 O
journal
September 1990
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
journal
December 2020
Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches
journal
January 2006
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
journal
March 2002
Time‐dependent coupled cluster approach: Excitation energy calculation using an orthogonally spin‐adapted formalism
journal
August 1986
Density matrix formulation for quantum renormalization groups
journal
November 1992
Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method
journal
July 2010
Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods
journal
June 2012
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals
journal
February 2013
Reduced multireference couple cluster method. II. Application to potential energy surfaces of HF, F2, and H2O
journal
January 1998
Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde
journal
December 1969
Application of an approximate double substitution coupled cluster (ACCD) method to the potential curves of CO and NeHe: Higher order correlation effects in chemically and weakly bonded molecules
journal
September 1981
Communication: The distinguishable cluster approximation
journal
July 2013
An electron pair operator approach to coupled cluster wave functions. Application to He 2 , Be 2 , and Mg 2 and comparison with CEPA methods
journal
April 1981
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
journal
December 1966
An augmented coupled cluster method and its application to the first‐row homonuclear diatomics
journal
May 1985
Perspective: Multireference coupled cluster theories of dynamical electron correlation
journal
July 2018
The Basis of the Electron Theory of Metals, with Special Reference to the Transition Metals
journal
July 1949
Higher-order equation-of-motion coupled-cluster methods
journal
January 2004
A study of Be 2 with many‐body perturbation theory and a coupled‐cluster method including triple excitations
journal
May 1984
Seniority-based coupled cluster theory
journal
December 2014
Orthogonally-spin-adapted coupled-cluster theory for closed-shell systems including triexcited clusters
journal
July 1979
Strategies for extending geminal-based wavefunctions: Open shells and beyond
journal
September 2017
Perturbatively selected CI as an optimal source for externally corrected CCSD
journal
June 1999
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
journal
January 2010
The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions
journal
October 1990
Metal-Insulator Transition
journal
October 1968
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
journal
April 2016
On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules
book
January 2007
The linked singles and doubles model: An approximate theory of electron correlation based on the coupled‐cluster ansatz
journal
October 1982
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
journal
July 2016
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
journal
January 2020
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
journal
October 2018
Short-range correlations in nuclear wave functions
journal
June 1960
A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2
journal
August 2001
Metal-Insulator Transitions
book
January 1990
Multireference coupled‐cluster method using a single‐reference formalism
journal
January 1991
Coupled-Cluster approaches with an approximate account of triply and quadruply excited clusters: Implementation of the orthogonally spin-adaptedCCD +ST(CCD),CCSD +T(CCSD), andACPQ +ST(ACPQ) formalisms
journal
July 1995
State‐selective multireference coupled‐cluster theory employing the single‐reference formalism: Implementation and application to the H 8 model system
journal
April 1994
A linear response, coupled-cluster theory for excitation energy
journal
March 1984
Addition by subtraction in coupled-cluster theory: A reconsideration of the CC and CI interface and the nCC hierarchy
journal
November 2006
An efficient and accurate approximation to double substitution coupled cluster wavefunctions
journal
May 1981
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
journal
September 2019
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal
December 1989
State-selective multireference coupled-cluster theory: In pursuit of property calculation
journal
May 1996
Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
journal
September 2014
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
journal
August 2018
Coupled Cluster Externally Corrected by Adaptive Configuration Interaction
journal
December 2020
The distinguishable cluster approach from a screened Coulomb formalism
journal
January 2016
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism
journal
June 1979
A fifth-order perturbation comparison of electron correlation theories
journal
May 1989
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms
journal
October 1970
Quasiparticle coupled cluster theory for pairing interactions
journal
May 2014
Electron correlations in narrow energy bands
journal
November 1963
A coupled cluster approach with triple excitations
journal
December 1984
Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions
journal
June 2016
Coupled-cluster approach to electron correlation in one dimension. II. Cyclic polyene model in localized basis
journal
April 1985
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group
journal
October 2006
Some aspects of the time-dependent coupled-cluster approach to dynamic response functions
journal
September 1983
Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian
journal
March 2016
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
journal
December 2011
Calculation of properties with the coupled-cluster method
journal
January 1977
Can the distinguishable cluster approximation be improved systematically by including connected triples?
journal
August 2019
The implementation of the multireference coupled‐cluster method based on the single‐reference formalism
journal
March 1992
Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry: Multiconfiguration second-order perturbation theory
Roca-Sanjuán, Daniel; Aquilante, Francesco; Lindh, Roland
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
https://doi.org/10.1002/wcms.97
journal
November 2011
Fast semistochastic heat-bath configuration interaction
journal
December 2018
Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. II. Coupled-cluster results for cyclic-polyene model systems
journal
August 1990
N -Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly( p -Phenylenevinylene)
journal
March 2016
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
journal
July 2017
Applicability of coupled-pair theories to quasidegenerate electronic states: A model study
journal
November 1980
Improving the distinguishable cluster results: spin-component scaling
journal
December 2017
Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom
journal
November 1981
Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree–Fock
journal
January 2017
Ab initio quantum chemistry using the density matrix renormalization group
journal
March 1999
The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
book
January 1987
Individualized configuration selection in CI calculations with subsequent energy extrapolation
journal
August 1974
Electron correlation in one dimension: Coupled cluster approaches to cyclic polyene ?-electron models
journal
April 1992
pCCSD: Parameterized coupled-cluster theory with single and double excitations
journal
November 2010
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method
journal
November 2003
General atomic and molecular electronic structure system
journal
November 1993
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
journal
August 2016
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
journal
November 2004
Electronic correlation in cyclic polyenes. Performance of coupled-cluster methods with higher excitations
journal
January 2002
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo
journal
December 2019
Behind the success of modified coupled-cluster methods: addition by subtraction
journal
July 2018
Coupled‐cluster method truncated at quadruples
journal
November 1991
Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations
journal
August 2017
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
journal
February 2017
Externally and internally corrected coupled cluster approaches: an overview
journal
September 2016
Normal He 3 : an almost localized Fermi liquid
journal
January 1984
Metal-insulator transitions
journal
October 1998
Iterative Configuration Interaction with Selection
journal
February 2020
Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction
journal
March 2016
Electron correlations in narrow energy bands III. An improved solution
journal
September 1964
Approximate account of the connected quadruply excited clusters in the coupled-pair many-electron theory
journal
November 1984
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations
journal
January 1991
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
journal
March 2020
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule
journal
January 1972
Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches
journal
April 1999
State-selective multi-reference coupled-cluster theory using multi-configuration self-consistent-field orbitals. A model study on H8
journal
April 1994
Studies on the Alternant Molecular Orbital Method. II. Application to Cyclic Systems
journal
May 1962
Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy
journal
October 2017
On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces
journal
July 1987
Recent developments in the general atomic and molecular electronic structure system
journal
April 2020
A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.
journal
March 1953
Degeneracy and coupled-cluster approaches
journal
March 1984
Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation
journal
September 2020
Variational coupled cluster for ground and excited states
journal
September 2021
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
journal
September 1969
Advances in electronic structure theory
book
January 2005
Coupled-cluster approach to electron correlation in one dimension: Cyclic polyene model in delocalized basis
journal
October 1984
Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?
journal
April 2017
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt
journal
October 2005
Active-space coupled-cluster study of electronic states of Be3
journal
August 2005
Breaking bonds with the state‐selective multireference coupled‐cluster method employing the single‐reference formalism
journal
January 1995
Symmetry-adapted coupled-pair approach to the many-electron correlation problem. II. Application to the Be atom
journal
November 1981
Behavior of coupled cluster energy in the strongly correlated limit of the cyclic polyene model. Comparison with the exact results
journal
April 1992
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
journal
May 2013
Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory
journal
January 2017
Complete active space coupled-cluster method. Extension of single-reference coupled-cluster method using the CASSCF wavefunction
journal
January 1994
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
journal
July 2001
Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources
journal
May 2021
Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory
journal
May 2017
Eléments matriciels de l'hamiltonien entre les états monoexcités et biexcités singulets
journal
January 1966
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
journal
June 2002
Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods
journal
January 2005
Gaussian Basis Sets for Molecular Calculations
book
January 1977
Reduced multireference CCSD method: An effective approach to quasidegenerate states
journal
October 1997
The full CCSDT model for molecular electronic structure
journal
June 1987
Strong correlations via constrained-pairing mean-field theory
journal
September 2009
Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule
journal
March 2016
Seniority zero pair coupled cluster doubles theory
journal
June 2014
Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of static properties
journal
April 1995
On the distinguishable cluster approximation for triple excitations
journal
April 2019
Stability conditions and nuclear rotations in the Hartree-Fock theory
journal
November 1960
Combining active-space coupled-cluster approaches with moment energy corrections via the CC( P ; Q ) methodology: connected quadruple excitations
journal
January 2017
Coupled cluster approaches with an approximate account of triexcitations and the optimized inner projection technique: I. General orthogonally spin-adapted formalism
journal
January 1990
Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC( P ; Q ) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical Systems
journal
September 2012
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
journal
March 2017
Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?
journal
June 2021
Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of higher‐order static properties
journal
June 1996
Cluster expansion analysis for delocalized systems
journal
March 1969
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
journal
April 2017
Active-space coupled-cluster methods
journal
November 2010
On the solution of coupled-cluster equations in the fully correlated limit of cyclic polyene model
journal
January 1991
Bound states of a many-particle system
journal
June 1958
An extension of the coupled cluster formalism to excited states (I)
journal
January 1981
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
journal
June 2015
Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule
journal
December 1995
The generalized active space concept in multiconfigurational self-consistent field methods
journal
July 2011
Quantum chemistry using the density matrix renormalization group
journal
October 2001
Identification of deadwood in configuration spaces through general direct configuration interaction
journal
October 2001
Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations
journal
March 2017
Coupled-cluster theory in quantum chemistry
journal
February 2007
Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst
journal
July 1971
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
journal
April 2019
Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule
journal
October 1999
Coupled cluster response functions
journal
September 1990
Approximate account of connected quadruply excited clusters in single-reference coupled-cluster theory via cluster analysis of the projected unrestricted Hartree-Fock wave function
journal
August 1996
Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function
journal
July 2007
A new implementation of the full CCSDT model for molecular electronic structure
journal
November 1988
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
journal
September 2017
Orthogonally spin‐adapted state‐universal coupled‐cluster formalism: Implementation of the complete two‐reference theory including cubic and quartic coupling terms
journal
October 1994
Molecular quadrupole moment functions of HF and N 2 . I. Ab initio linear‐response coupled‐cluster results
journal
March 1996
Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches
journal
October 2017
Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
journal
June 2015
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal
January 2009
The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
journal
March 2015
Towards a full CCSDT model for electron correlation
journal
October 1985
Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results
journal
October 2001
State-selective multi-reference coupled-cluster theory employing the single-reference formalism: Application to an excited state of H8
journal
February 1995
Particle–hole symmetry in many-body theories of electron correlation
journal
March 2018
Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation
journal
January 1992
Range-Separated Brueckner Coupled Cluster Doubles Theory
journal
April 2014
State-specific multireference perturbation theory: development and present status: State-specific multireference perturbation theory
Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Mahapatra, Uttam Sinha
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 3
https://doi.org/10.1002/wcms.1248
journal
February 2016
Application of graphical methods of spin algebras to limitedCI approaches. I. Closed shell case
journal
May 1977
Combining active-space coupled-cluster methods with moment energy corrections via the CC( P ; Q ) methodology, with benchmark calculations for biradical transition states
journal
April 2012
Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states
journal
August 2021
The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
journal
March 1987
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry
journal
October 2017
The coupled‐cluster single, double, triple, and quadruple excitation method
journal
September 1992
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation
journal
February 2015
A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II
journal
May 1953
Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
journal
June 1973
Communication: The distinguishable cluster approximation. II. The role of orbital relaxation
journal
August 2014
Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples
journal
May 2006
Multireference Nature of Chemistry: The Coupled-Cluster View
journal
December 2011
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
journal
November 2000
Single-reference CCSD approach employing three- and four-body CAS SCF corrections: A preliminary study of a simple model
journal
January 1997
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
journal
November 2018
Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation
journal
October 1989
Approximate account of connected quadruply excited clusters in multi-reference Hilbert space coupled-cluster theory. Application to planar H4 models
journal
July 1993
Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods
journal
December 2006
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
journal
September 2011
Orbital invariant single-reference coupled electron pair approximation with extensive renormalized triples correction
journal
August 2006
Electron interaction in unsaturated hydrocarbons
journal
January 1953
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
journal
November 2001
Full‐configuration‐interaction study of the metal‐insulator transition in a model system: Hn linear chains n =4, 6,…, 16
journal
April 2011
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal
January 1989
Perturbation theory of large quantum systems
journal
January 1957
Studies in Configuration Interaction: The First-Row Diatomic Hydrides
journal
July 1969
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
journal
July 2016
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal
July 1990
Correlation problems in atomic and molecular systems. V. Spin‐adapted coupled cluster many‐electron theory
journal
July 1977
The Density Matrix Renormalization Group in Quantum Chemistry
journal
May 2011
Studies on the Alternant Molecular Orbital Method. I. General Energy Expression for an Alternant System with Closed-Shell Structure
journal
May 1962
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal
September 1982
A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism
journal
August 1993
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
journal
February 2014
iCI: Iterative CI toward full CI
journal
January 2016