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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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Coupled cluster methods for autoionisation resonances
TL;DR: In this paper, the use of analytical continuation tools such as complex scaling and complex absorbing potential (CAP) in the electronic structure codes for the calculation of energy position and autoionisation decay rate of resonance states is discussed.
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Driven similarity renormalization group: Third-order multireference perturbation theory.
TL;DR: A third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented in this paper, which has several appealing features: (a) intruder free, (b) size consistent, (c) leading to a non-iterative algorithm with O(N6) scaling, and (d) it includes reference relaxation effects.
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Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution
TL;DR: Good agreement with experimental data for oxide-free iron electrodes is observed indicating that the measured activation barriers are consistent with the concerted electron transfer-bond-breaking mechanism.
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Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: competition between multipolar and correlation forces.
TL;DR: The potential energy curve of the fluorine molecule in the ground electronic state (1)Sigma(g)(+) is determined and analyzed in the long-range region and it is shown that the former becomes identical with the interaction between the quadrupoles of the fluoride atoms and the latter becomes the London dispersion interaction.
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Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians.
TL;DR: A new formalism for producing an analytic coupled-cluster Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N - 1 and N + 1 electron Hilbert spaces is discussed.
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.