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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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A benchmark study of the vertical electronic spectra of the linear chain radicals C(2)H and C(4)H.
TL;DR: In this article, the ability of coupled-cluster models to predict vertical excitation energies is tested on the electronic states of carbon-chain radicals of particular relevance to interstellar chemistry, using spin-unrestricted and -restricted reference wave functions.
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Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states.
Monika Musiał,Rodney J. Bartlett +1 more
TL;DR: Several applications show the usefulness of the IH-FS-CC scheme to describe the triplet states with the computational gains inherent to a spin-free implementation.
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Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations
TL;DR: In this paper, the authors proposed a single-excitation polynomial similarity transformation theory for spin-projected Hartree-Fock, which is equivalent to the optimization of orbitals in the conventional projected Hartree Fock framework of nonorthogonal determinants.
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RDX Geometries, Excited States, and Revised Energy Ordering of Conformers via MP2 and CCSD(T) Methodologies: Insights into Decomposition Mechanism
TL;DR: The geometries, harmonic frequencies, elec-tronic excitation levels, and energetic orderings of various conformers of RDX have been computed at the ab initio MP2 and CCSD(T) levels, providing more reliable results than have been previously obtained.
Journal ArticleDOI
Platinum, gold, and silver standards of intermolecular interaction energy calculations.
Monika Kodrycka,Konrad Patkowski +1 more
TL;DR: This work reviews the recent developments aimed at increasing the breadth and diversity of the available collection of gold-standard benchmark interaction energies, evaluating the best computational strategies for platinum-standard calculations and producing beyond-CCSD(T) potential energy surfaces for spectroscopic and scattering applications of the highest precision.
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.