Journal ArticleDOI
Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model
Jürgen Gauss,John F. Stanton +1 more
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In this paper, the first implementation of analytic gradients for the coupled-cluster singles, doubles, triples (CCSDT) model is described and the relevant theoretical expressions are given in a diagrammatic form together with corresponding algebraic formulas.Abstract:
The first implementation of analytic gradients for the coupled-cluster singles, doubles, triples (CCSDT) model is described. The relevant theoretical expressions are given in a diagrammatic form together with the corresponding algebraic formulas. The computational requirements of CCSDT gradient calculations are discussed and their applicability demonstrated by performing benchmark calculations for molecular geometries with large correlation-consistent basis sets. A statistical analysis of the data reveals that CCSDT and CCSD(T) in most cases perform equally well. The CCSDT calculations thus provide further evidence for the high accuracy of the CCSD(T) approach.read more
Citations
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Recent advances in wave function-based methods of molecular-property calculations.
TL;DR: Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Trygve Helgaker, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud.
Journal ArticleDOI
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Devin A. Matthews,Lan Cheng,Michael E. Harding,Filippo Lipparini,Stella Stopkowicz,Thomas-C. Jagau,Péter G. Szalay,Jürgen Gauss,John F. Stanton +8 more
TL;DR: An up-to-date overview of the CFOUR program system and its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties is given.
Journal ArticleDOI
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
TL;DR: In this paper, a computational chemist's perspective of rotational spectroscopy is provided and the theoretical background and application of state-of-the-art quantum-chemical methods for the accurate determination of the relevant spectroscopic parameters.
Journal ArticleDOI
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
TL;DR: Comparison with reference data obtained at the R12 coupled-cluster level [CCSD(T)-R12] demonstrates that BSE significantly accelerates the convergence to the basis-set limit, thus leading to improvements comparable to or even better than those obtained by increasing the cardinal number in the used basis set by one.
Journal ArticleDOI
The World of Non-Covalent Interactions: 2006
TL;DR: In this article, the fundamental importance of non-covalent interactions in nature by illustrating specific examples from chemistry, physics, and the biosciences is discussed, and a review with 270 references is presented.
References
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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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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.
Journal ArticleDOI
The second-order approximate coupled cluster singles and doubles model CC2
TL;DR: In this article, an approximate coupled cluster singles and doubles model is presented, denoted CC2, where the total energy is of second-order Moller-Plesset perturbation theory (MP2) quality.