Journal ArticleDOI
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
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TLDR
The main principle of all MMCC methods is that of the non-iterative energy corrections which, when added to the ground and excited-state energies obtained in the standard CC calculations, such as CCSD or EOMCCSD, recover the exact, full configuration interaction (CI) energies as mentioned in this paper.Abstract:
The recently developed new approach to the many-electron correlation problem in atoms and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC), is reviewed. The ground-state MMCC formalism and its extension to excited electronic states via the equation-of-motion coupled-cluster (EOMCC) approach are discussed. The main principle of all MMCC methods is that of the non-iterative energy corrections which, when added to the ground- and excited-state energies obtained in the standard CC calculations, such as CCSD or EOMCCSD, recover the exact, full configuration interaction (CI) energies. Three types of the MMCC approximations are reviewed in detail: (i) the CI-corrected MMCC methods, which can be applied to ground and excited states; (ii) the renormalized and completely renormalized CC methods for ground states; and (iii) the quasi-variational MMCC approaches for the ground-state problem, including the quadratic MMCC models. It is demonstrated that the MMCC formalism provides a new ...read more
Citations
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Journal ArticleDOI
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett,Monika Musiał +1 more
TL;DR: 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.
Book ChapterDOI
Chapter 41 – Advances in electronic structure theory: GAMESS a decade later
TL;DR: GAMESS as discussed by the authors is a suite of electronic structure and QM/MM methods (including open-and closed-shell Hartree-Fock which has been essentially ignored here) that can be run on virtually any computer, cluster, massively parallel system or for that matter a desktop Mac or PC.
Journal ArticleDOI
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
TL;DR: This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM, and touches on some formal aspects of the theory and important current developments.
Journal ArticleDOI
Recent developments in the general atomic and molecular electronic structure system.
Giuseppe M. J. Barca,Colleen Bertoni,Laura Carrington,Dipayan Datta,Nuwan De Silva,J. Emiliano Deustua,Dmitri G. Fedorov,Jeffrey R. Gour,Anastasia O. Gunina,Emilie B. Guidez,Taylor Harville,Stephan Irle,Joe Ivanic,Karol Kowalski,Sarom S. Leang,Hui Li,Wei Li,Jesse J. Lutz,Ilias Magoulas,Joani Mato,Vladimir Mironov,Hiroya Nakata,Buu Q. Pham,Piotr Piecuch,David Poole,Spencer R. Pruitt,Alistair P. Rendell,Luke Roskop,Klaus Ruedenberg,Tosaporn Sattasathuchana,Michael W. Schmidt,Jun Shen,Lyudmila V. Slipchenko,Masha Sosonkina,Vaibhav Sundriyal,Ananta Tiwari,Jorge L. Galvez Vallejo,Bryce Westheimer,Marta Włoch,Peng Xu,Federico Zahariev,Mark S. Gordon +41 more
TL;DR: A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.
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.
Journal ArticleDOI
General atomic and molecular electronic structure system
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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.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
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).