Journal ArticleDOI
Multireference nature of chemistry: the coupled-cluster view.
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This article is published in Chemical Reviews.The article was published on 2012-01-11. It has received 469 citations till now. The article focuses on the topics: Coupled cluster.read more
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Quantum computational chemistry
TL;DR: This review presents strategies employed to construct quantum algorithms for quantum chemistry, with the goal that quantum computers will eventually answer presently inaccessible questions, for example, in transition metal catalysis or important biochemical reactions.
Journal ArticleDOI
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
Jonathan Romero,Ryan Babbush,Jarrod R. McClean,Cornelius Hempel,Peter J. Love,Alán Aspuru-Guzik +5 more
TL;DR: The application of VQE to the simulation of molecular energies using the unitary coupled cluster (UCC) ansatz is studied and an analytical method to compute the energy gradient is proposed that reduces the sampling cost for gradient estimation by several orders of magnitude compared to numerical gradients.
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The Molpro quantum chemistry package.
Hans-Joachim Werner,Peter J. Knowles,Frederick R. Manby,Joshua A. Black,Klaus Doll,Andreas Heßelmann,Daniel Kats,Andreas Köhn,Tatiana Korona,David A. Kreplin,Qianli Ma,Thomas F. Miller,Alexander O. Mitrushchenkov,Kirk A. Peterson,Iakov Polyak,Guntram Rauhut,Marat Sibaev +16 more
TL;DR: Molpro as mentioned in this paper is a general purpose quantum chemistry software package with a long development history, originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra.
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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.
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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General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
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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.
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Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
TL;DR: In this article, the authors define a set of generalized density matrices for the Hermitean density matrix of order $k, which is further antisymmetric in each set of these indices.