The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory

No abstract is available for this paper.

• Publication year

  1987

• Venue

  Journal of Chemical Physics

• Publication date

  1987-01-15

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1063/1.452291
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation

  1986cited by this paper
• Towards a full CCSDT model for electron correlation

  1985cited by this paper
• Erratum: A coupled cluster approach with triple excitations [J. Chem. Phys. 81, 5906 (1984)]

  1985cited by this paper
• Linked-Diagram and Coupled-Cluster Expansions for Multi-Configurational, Complete and Incomplete Model Spaces

  1985cited by this paper
• General-model-space many-body perturbation theory: The (2s3p)/sup 1,3/P states in the Be isoelectronic sequence

  1984cited by this paper
• A multi-reference coupled-cluster method for molecular applications

  1984cited by this paper
• A cluster expansion theory with multireference functions using the unitary ansatz

  1984cited by this paper
• Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitation and infinite summations☆

  1983cited by this paper
• Fourth-order MB-RSPT calculations of the spectroscopic constants and potential energy curve of F2

  1983cited by this paper
• The externally contracted CI method applied to N2

  1983cited by this paper
• A size consistent unitary group approach Multi-reference linear coupled cluster theory

  1983cited by this paper
• Relationship between configuration interaction and coupled cluster approaches

  1982cited by this paper
• The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

  1982cited by this paper
• A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

  1982cited by this paper
• Applications of multiconfigurational coupled‐cluster theory

  1982cited by this paper
• Ab initio study of valence-state potential energy curves of nitrogen

  1982cited by this paper
• Multidimensional many‐body theory: Diagrammatic implementation of a canonical van Vleck formalism

  1982cited by this paper
• Conjugate gradient method for the solution of linear equations: Application to molecular electronic structure calculations

  1982cited by this paper
• Atomic Many-Body Theory

  1982cited by this paper
• Simultaneous calculation of several interacting electronic states by generalized Van Vleck perturbation theory

  1981cited by this paper
• Abinitio third order effective valence shell Hamiltonian calculations for first row diatomic hydrides

  1981cited by this paper
• The reduced linear equation method in coupled cluster theory.

  1981cited by this paper
• The coupled‐cluster method with a multiconfiguration reference state

  1981cited by this paper
• The ground-state potential curve for F2

  1981cited by this paper
• Analysis of abinitio effective valence shell Hamiltonian calculations using third order quasidegenerate many‐body perturbation theory

  1981cited by this paper
• Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules

  1981cited by this paper
• MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2

  1981cited by this paper
• The Unitary group for the evaluation of electronic energy matrix elements

  1981cited by this paper
• Coupled-cluster method for multideterminantal reference states

  1981cited by this paper
• Application of multiconfigurational many-body perturbation theory to the calculation of ionization potentials, electron affinities and excitation energ

  1981cited by this paper
• Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods

  1980cited by this paper
• Many-Body Perturbation Theory of the Effective Electron-Electron Interaction for Open-Shell Atoms

  1980cited by this paper
• Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches

  1980cited by this paper
• Diagrammatic many-body perturbation theory for general model spaces

  1979cited by this paper
• Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory

  1979cited by this paper
• Calculation of the vertical electronic spectrum of the nitrogen molecule using the mrd-ci method

  1978cited by this paper
• Degenerate many‐body perturbation theory: Excited states of H2

  1975cited by this paper
• A non-perturbative open-shell theory for atomic and molecular systems: Application to transbutadiene

  1975cited by this paper
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

  1975cited by this paper
• Theoretical Study of the F2 Molecule Using the Method of Optimized Valence Configurations

  1972cited by this paper
• Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C

  1970cited by this paper
• Generalized brillouin theorem for multiconfigurational SCF theories

  1968cited by this paper
• Linked-Cluster Expansions for the Nuclear Many-Body Problem

  1967cited by this paper
• On the Fluorine Molecule. Part I. The Pilot Calculation

  1961cited by this paper
• Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules

  1939cited by this paper

• Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

  2025cites this paper
• Spin-adapted spin-flip-down time-dependent density functional theory.

  2025cites this paper
• Trapped ion quantum hardware demonstration of energy calculations using a multireference unitary coupled cluster ansatz: application to the BeH2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs}

  2025cites this paper
• Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

  2025cites this paper
• Knowles Partitioning at the Multireference Level.

  2024cites this paper
• Reasons Why Most Single-Reference Coupled Cluster Methods Fail to Provide the Correct Adiabatic Potentials of a Diatomic Carbon Molecule: UCCSDecCCSD Potential Study.

  2024cites this paper
• Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry

  2024cites this paper
• An "ultimate" coupled cluster method based entirely on T2.

  2024cites this paper
• An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory.

  2024cites this paper
• Potential energy curves for F2, Cl2, and Br2 with the i-DMFT method.

  2024cites this paper
• Efficient Machine Learning Configuration Interaction for Bond Breaking Problems.

  2023cites this paper
• A truncated Davidson method for the efficient "chemically accurate" calculation of full configuration interaction wavefunctions without any large matrix diagonalization.

  2022cites this paper
• Post-Density Matrix Renormalization Group Methods for Describing Dynamic Electron Correlation with Large Active Spaces.

  2022cites this paper
• The Chromium Dimer: Closing a Chapter of Quantum Chemistry

  2022cites this paper
• Multiconfiguration Pair-Density Functional Theory.

  2021cites this paper
• Matrix Product States with Large Sites.

  2021cites this paper
• Accurate full configuration interaction correlation energy estimates for five- and six-membered rings.

  2021cites this paper
• Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

  2021cites this paper
• Perturbation theory in the complex plane: exceptional points and where to find them

  2020cites this paper
• Accurate potential energy surfaces for the excited state of CF2 molecule

  2020cites this paper
• Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.

  2020cites this paper
• Comprehending the quadruple bonding conundrum in C2 from excited state potential energy curves

  2020cites 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
• Linear and quadratic internally contracted multireference coupled-cluster approximations.

  2019cites this paper
• Employing broken symmetry effects from unrestricted coupled cluster wave function to determine dynamic and non‐dynamic electron correlation during triple bond breaking in the N2molecule

  2019cites this paper
• Benchmark of correlation matrix renormalization method in molecule calculations

  2019cites this paper
• A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction.

  2019cites this paper
• A general spin-complete spin-flip configuration interaction method.

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

  2018cites this paper
• Multiple bond breaking with APSG-based correlation methods: comparison of two approaches

  2018cites this paper
• Multireference Stochastic Coupled Cluster.

  2018cites this paper
• On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems

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

  2018cites this paper
• Application of multireference linearized coupled-cluster theory to atomic and molecular systems

  2018cites this paper
• Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions.

  2017cites this paper
• Externally and internally corrected coupled cluster approaches: an overview

  2017cites this paper
• Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule.

  2016cites this paper
• Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2.

  2016cites this paper
• Development of the Multicomponent Coupled-Cluster Theory for Investigation of Multiexcitonic Interactions.

  2016cites this paper
• The explicit examination of the magnetic states of electrides.

  2016cites this paper
• Comparison of fully internally and strongly contracted multireference configuration interaction procedures.

  2016cites this paper
• Development of multicomponent coupled-cluster theory and its application to nanoclusters and molecular systems

  2016cites this paper
• Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation.

  2016cites this paper
• Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states.

  2015cites this paper
• Role of triplet states in geminal-based perturbation theory

  2015cites this paper
• Density matrix renormalization group for ab initio calculations and associated dynamic correlation methods: A review of theory and applications

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

  2015cites this paper
• Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization.

  2015cites this paper
• Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation.

  2014cites this paper
• Approximate account of connected triply and quadruply excited clusters in single reference coupled cluster theory via cluster analysis of projected unrestricted coupled cluster with single and double wave function

  2014cites this paper
• Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculations

  2014cites this paper
• Extended coupled cluster method for potential energy surface: A decoupled approach

  2014cites this paper
• Symmetry Breaking and Broken Ergodicity in Full Configuration Interaction Quantum Monte Carlo.

  2014cites this paper
• Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities.

  2013cites this paper
• State‐specific multireference coupled‐cluster theory

  2013cites this paper
• Block correlated second order perturbation theory with a generalized valence bond reference function.

  2013cites this paper
• Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix.

  2013cites this paper
• Orbital Entanglement in Bond-Formation Processes.

  2013cites this paper
• Splitting multiple bonds: A comparison of methodologies on the accuracy of bond dissociation energies

  2013cites this paper
• Multireference nature of chemistry: the coupled-cluster view.

  2012cites this paper
• Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.

  2012cites this paper
• Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study.

  2012cites this paper
• Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations.

  2012cites this paper
• Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition.

  2012cites this paper
• Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

  2011cites this paper
• Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference

  2011cites this paper
• Towards an accurate theoretical description of surface processes

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

  2011cites this paper
• State-specific multireference coupled-cluster theory of molecular electronic excited states

  2011cites this paper
• Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series.

  2010cites this paper
• On The Coupled-Cluster Equations. Stability Analysis And Nonstandard Correction Schemes

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

  2010cites this paper
• Active-space coupled-cluster methods

  2010cites this paper
• Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems.

  2010cites this paper
• Foreword

  2010cites this paper
• Benchmark studies of variational, unitary and extended coupled cluster methods.

  2010cites this paper
• Block Correlated Coupled Cluster Theory With A Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism And Applications

  2010cites this paper
• State specific calculation of dissociation potential energy curve using multireference perturbation theory

  2010cites this paper
• Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz.

  2010cites this paper
• On our efforts constructing a proper multireference coupled-cluster method

  2010cites this paper
• An adaptive coupled-cluster theory: @CC approach.

  2010cites this paper
• The coupled-cluster revolution

  2010cites this paper
• A companion perturbation theory for state-specific multireference coupled cluster methods.

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

  2009cites this paper
• The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

  2009cites this paper
• Computation of potential energy surfaces with the multireference correlation consistent composite approach.

  2009cites this paper
• The Coulson–Fischer wave function: parametrisation using distributed Gaussian basis sets

  2009cites this paper
• The Nature of the CM Bond (M = Ge, Sn, Pb)

  2009cites this paper
• An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

  2009cites this paper
• Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems.

  2008cites 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.

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

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

  2008cites this paper
• Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states.

  2008cites this paper
• Charge transport, configuration interaction and Rydberg states under density functional theory

  2008cites this paper
• Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules.

  2008cites this paper
• Multireference coupled cluster theory

  2008cites 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.

  2007cites this paper
• Coupled-cluster theory in quantum chemistry

  2007cites this paper