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Journal ArticleDOI

Coupled-cluster theory in quantum chemistry

Rodney J. Bartlett, +1 more
- 22 Feb 2007 - 
- Vol. 79, Iss: 1, pp 291-352
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TLDR
In this article, the essential aspects of coupled-cluster theory are explained and illustrated with informative numerical results, showing that the theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules.
Abstract
Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed for problems in physics, it has seen its greatest development in chemistry, enabling an extensive range of applications to molecular structure, excited states, properties, and all kinds of spectroscopy. In this review, the essential aspects of the theory are explained and illustrated with informative numerical results.

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Citations
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Coupled‐cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled‐cluster method

TL;DR: In this article, the analytical energy gradients of excited electronic state described by equation of motion couped-cluster method (EOM-CC) have been generalized to molecules in solution within the polarizable continuum model (PCM) framework.
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Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6

TL;DR: The prediction of the heats of formation of group IV and group VI metal oxide monomers and dimers with the coupled cluster CCSD(T) method has been improved by using Kohn-Sham density functional theory (DFT) and Brueckner orbitals for the initial wave function.
Journal ArticleDOI

Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

TL;DR: In this paper, a review describes basic principles, interpretative aspects and applications of recently developed coupled cluster-based energy decomposition analysis (EDAs) for the analysis of noncovalent interactions.
Journal ArticleDOI

Potential energy curves via double electron-attachment calculations: dissociation of alkali metal dimers.

TL;DR: The current work generates the potential energy curves for the ground and multiple excited states of the Li2 and Na2 molecules and calculates spectroscopic parameters of the systems studied.
Journal ArticleDOI

Coupled-Cluster Calculations of Neutrinoless Double-β Decay in ^{48}Ca.

TL;DR: C coupled-cluster theory and nuclear interactions from chiral effective field theory are used to compute the nuclear matrix element for the neutrinoless double-β decay of ^{48}Ca with a quenching factor deduced from two-body currents in recent ab initio calculation of the Ikeda sum rule.
References
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Journal ArticleDOI

Self-Consistent Equations Including Exchange and Correlation Effects

TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
Journal ArticleDOI

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
Journal ArticleDOI

A fifth-order perturbation comparison of electron correlation theories

TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
Journal ArticleDOI

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
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