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Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett,Monika Musiał +1 more
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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.read more
Citations
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Polar Flattening and the Strength of Halogen Bonding
TL;DR: It is shown that the value of polar flattening increases with the decreasing value of studied isodensity, and these geometrical changes induce differences in the stabilization energy up to 20%.
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Properties of coupled-cluster equations originating in excitation sub-algebras
TL;DR: In this paper, the authors discuss properties of single-reference coupled cluster (CC) equations associated with the existence of sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion, where the cluster amplitudes associated with these sub-Algebra-of-excitations can be obtained by solving the corresponding eigenvalue problem.
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Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.
TL;DR: A formulation of the Hartree-Fock method in an adaptive multiresolution basis set of spectral element type using low-order tensor approximations for operators and wave functions to reduce the steep rise of storage and computational costs with the number of degrees of freedom with finite element computations.
Journal ArticleDOI
Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds
TL;DR: In this paper, the orbital entanglement analysis can be extended to polyatomic molecules to understand chemical bonding, and it has been shown that the analysis can also be applied to understand polyatomic molecular structures.
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Structural and Electronic Property Study of (ZnO)n, n ≤ 168: Transition from Zinc Oxide Molecular Clusters to Ultrasmall Nanoparticles
TL;DR: In this article, the minimum energy structures of (ZnO)n, n ≤ 168, were determined by using a hybrid genetic algorithm followed by a local geometry optimization at the density functional theory level.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
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.
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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.
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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).
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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.
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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.