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
Citations
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Quantum chemical calculations and experimental investigations of molecular actinide oxides
TL;DR: The available experimental and theoretical information on gaseous actinide oxides covering both the neutral and the ionic species are reviewed and reliable knowledge of either parameter can enable confident prediction of the other.
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SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
TL;DR: Novel developments reported here include the use of domains not only for the projected atomic orbitals, but also for the complementary auxiliary basis set (CABS) used to approximate the three- and four-electron integrals of the F12 theory, and a simplification of the standard B intermediate of theF12 theory that avoids computation of four-index two-electrons integrals that involve two CABS indices.
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A driven similarity renormalization group approach to quantum many-body problems
TL;DR: In addition to presenting a production-level implementation of theSRG based on a single-reference formalism, a novel integral version of the SRG is reported, in which the flow of the Hamiltonian is driven by a source operator, and it is shown that this driven SRG (DSRG) produces a Hamiltonian flow that is analogous to that ofThe SRG.
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Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6
Raluca Craciun,Desiree Picone,Rebecca T. Long,Shenggang Li,David A. Dixon,Kirk A. Peterson,Karl O. Christe +6 more
TL;DR: High level electronic structure calculations were used to evaluate reliable, self-consistent thermochemical data sets for the third row transition metal hexafluorides, and optimized geometries of the corresponding MF(7)(-) anions were found with a very weak external F-F bond between an MF(6)(-) fragment and a fluorine atom.
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Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n− and (CrO3)n (n = 1–5): Photoelectron Spectroscopy and Density Functional Calculations
TL;DR: The experimental and computational studies firmly establish the unique low-spin, nonplanar, cyclic ring structures for (CrO3)n and (Cr o3n(-) for n > or = 3, which are shown to converge rapidly to those of the bulk CrO3 crystal.
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.