Journal ArticleDOI
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
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Reference EntryDOI
Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy
TL;DR: In this paper, the analytic derivative methods for variational wavefunctions, namely, closed-shell self-consistent field (CLSCF), general restricted open-shell SCF (GRSCF) and configuration interaction (CI), were described.
Journal ArticleDOI
An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic Materials
TL;DR: Ground- and excited-state calculations on dimers and two-dimensional arrays of sites using the Hartree-Fock, configuration interaction, and coupled-cluster methods provide evidence for the possibility of low-energy, long-range electron transfer in donor-acceptor heterojunctions characterized by a moderate degree of disorder.
Journal ArticleDOI
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
TL;DR: In this paper, an active space model of the nitrogenase FeMo cofactor, proposed in the context of quantum simulations, is not representative of the electronic structure of the FeMo ground-state.
Journal ArticleDOI
Initial Steps in the Selective Catalytic Reduction of NO with NH3 by TiO2-Supported Vanadium Oxides
TL;DR: In this paper, electronic structure calculations at the density functional theory/B3LYP level (selectively benchmarked by CCSD(T)) were performed on neutral and protonated monomer and dimer clusters of vanadium o
Journal ArticleDOI
Probing the smallest molecular model of MoS2 catalyst: S2 units in the MoS(-/0 (n = 1-5) clusters.
TL;DR: It is found that the additional sulfur atoms have a tendency to successively occupy the terminal sites in the sequential sulfidation until the Mo reaches its maximum oxidation sate of +6.
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.
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.
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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.
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.