← Back to Search
A Full Coupled‐cluster Singles And Doubles Model: The Inclusion Of Disconnected Triples
G. Purvis, R. Bartlett
Published 1982 · Chemistry
Save to my Library
Download PDFAnalyze on Scholarcy
The coupled‐cluster singles and doubles model (CCSD) is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin–orbital form. The computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are reported and compared with full CI calculations for H2O and BeH2. We demonstrate that the CCSD exponential ansatz sums higher‐order correlation effects efficiently even for BeH2, near its transition state geometry where quasidegeneracy efforts are quite large, recovering 98% of the full CI correlation energy. For H2O, CCSD plus the fourth‐order triple excitation correction agrees with the full CI energy to 0.5 kcal/mol. Comparisons with low‐order models provide estimates of the effect of the higher‐order terms T1T2, T21T2, T31, and T41 on the correlation energy.
This paper references
Comparison of high-order many-body perturbation theory and configuration interaction for H2O
R. Bartlett (1977)
Derivation of the Brueckner many-body theory
J. Goldstone (1957)
Erratum: Pair-correlation energies in sodium hydride with many-body perturbation theory
R. Bartlett (1974)
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule
J. Paldus (1972)
The potential energy curve for the X1Σg+ state of Mg2 calculated with many‐body perturbation theory
G. Purvis (1978)
Short-range correlations in nuclear wave functions
F. Coester (1960)
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods
J. Č́ıžek (1966)
The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multi-configurational model space
I. Lindgren (1974)
TWO-BODY FORCES AND NUCLEAR SATURATION. III. DETAILS OF THE STRUCTURE OF THE NUCLEUS
K. Brueckner (1955)
High-Energy Reactions and the Evidence for Correlations in the Nuclear Ground-State Wave Function
K. Brueckner (1955)
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
R. Bartlett (1981)
Many‐Electron Theory of Atoms and Molecules. II
O. Sǐnanoğlu (1962)
This paper is referenced by
Fast and Flexible Coupled Cluster Implementation.
Andrey Asadchev (2013)
Spectroscopic properties of aromatic heterocyclic systems : XAl3 (X = Si, Ge, Sn, Pb) and their anions and cations
Z. Li (2007)
Mass-spectrometric and computational study of tryptophan radicals (Trp + H)˙ produced by collisional electron transfer to protonated tryptophan in the gas phase.
J. A. Gregersen (2010)
Connection between a few Jeziorski‐Monkhorst ansatz‐based methods
Liguo Kong (2009)
Non-covalent interactions and their role in biological and catalytic chemistry
Matthew R. Kennedy (2014)
C–Cl Bond Activation on Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations
Bundet Boekfa (2014)
A coupled-cluster and MBPT study of B2H6 and BH3
J. Stanton (1987)
A TD‐DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene
C. A. Barboza (2012)
The Na2X Superalkali Species (X = SH, SCH3, OCH3,CN, N3) as Building Blocks in the Na2XY Salts (Y = MgCl3, Cl, NO2). An Ab Initio Study of the Electric Propertiesof the Na2XY Salts
I. Anusiewicz (2010)
Jahn–Teller distortions in the electronically excited states of sym-triazine
V. Mozhayskiy (2009)
Thread-level parallelization and optimization of NWChem for the Intel MIC architecture
H. Shan (2015)
Correction: Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation.
Daniela Trogolo (2016)
Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations
M. Musiał (2016)
Characterization of the [18.28]0--a3Δ1 (0,0) band of tantalum nitride, TaN.
T. Steimle (2017)
Zeeman effect in sulfur monoxide: A tool to probe magnetic fields in star forming regions.
G. Cazzoli (2017)
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)].
Y. Guo (2020)
The Hydrogen Abstraction Reaction H2S + OH → H2O + SH: Convergent Quantum Mechanical Predictions.
M. Tang (2017)
Acidity of the amidoxime functional group in aqueous solution: a combined experimental and computational study.
Nada Mehio (2015)
Stability of Superhalogen Anions in the Aqueous Phase.
I. Anusiewicz (2016)
Molecular orbitals of the oxocarbons (CO)n, n = 2-6. Why does (CO)4 have a triplet ground state?
X. Bao (2012)
Probing the electronic structure and chemical bonding of the "staple" motifs of thiolate gold nanoparticles: Au(SCH3)2- and Au2(SCH3)3-.
C. Ning (2012)
The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations.
P. Kozlowski (2012)
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties.
Lukas Konecny (2016)
Hexagonal bipyramidal [Ta(2)B(6)](-/0) clusters: B(6) rings as structural motifs.
Wei-li Li (2014)
Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations.
J. Brabec (2012)
The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.
U. Bozkaya (2013)
Hydrogen release from systems containing phosphine, borane, alane and galane: A mechanistic study
V. S. Nguyễn (2013)
Theoretical investigation of water gas shift reaction catalyzed by iron group carbonyl complexes M(CO)5 (M = Fe, Ru, Os).
Y. Chen (2012)
Laser pulse design using optimal control theory-based adaptive simulated annealing technique: vibrational transitions and photo-dissociation
Bikram Nath (2014)
Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.
B. Peng (2017)
Ring-Walking of Zerovalent Nickel on Aryl Halides.
Jenna A. Bilbrey (2017)
Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.
D. Zuev (2014)See more