Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods

Bartlett, Rodney J.; Purvis, George D.

doi:10.1088/0031-8949/21/3-4/007

Cited by 388 publications

(102 citation statements)

References 89 publications

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“…More generally, for a size-consistent method, the energy of a group of non-interacting molecules will equal the sum of the energies of each individual member of the group. Examples of such methods are the Hartree-Fock (HF), full configuration interaction (FCI) and coupled cluster (CC) methods [3,4]. Of course, truncation of the single-reference CI expansion such as to include only single and double (SD) electronic excitations will not satisfy the size-consistency property since it retains unlinked diagram contributions [3,4].…”

Section: Introductionmentioning

confidence: 99%

Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

Varandas

2008

Theor Chem Account

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Configuration interaction and coupled cluster calculations are reported for He 2 using various orbital basis sets of the d-aug-AVX Z type, with the results being extrapolated to the one electron basis set limit both with counterpoise and without counterpoise correction. A generalized uniform singlet-and triplet-pair extrapolation scheme has been utilized for such a purpose. Using appropriate corrections to mimic full configuration interaction, the energies were predicted in excellent agreement with the best available estimates. The results also suggest that extrapolation to the complete basis set limit may be a general alternative to the counterpoise correction that yields a more accurate potential energy while being more economical.

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Section: Introductionmentioning

confidence: 99%

Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

Varandas

2008

Theor Chem Account

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“…However, exactness for two real particles can be achieved by allowing for full or partial orbital relaxation. Relaxing orbitals for DCD using Brueckner condition [10][11][12] was considered in Paper I. 8 Although a DCD wavefunction cannot be properly specified, one can formally assume that there is a DCD wavefunction containing only doubles, and then the orbitals are rotated such that the condition…”

Section: Theorymentioning

confidence: 99%

“…10 These Brueckner orbitals were used later for CCD, and the method is known as Brueckner CCD (BCCD). 11,12 Another way to relax the orbitals is to actually optimize the full Lagrangian with respect to the orbital rotations, [13][14][15] which is still an exact procedure for a doubles-only theory. 16 The advantage of this approach is that the resulting theory is stationary with respect to orbitals, and therefore it is easier to calculate higher order properties.…”

Section: Introductionmentioning

confidence: 99%

Rotational Brownian Dynamics simulations of clathrin cage formation

Ilie

Otter

Briels

2014

The Journal of Chemical Physics

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(2013)] has shown intriguing abilities to accurately describe potential energy surfaces in various notoriously difficult cases. The question that still remained open is to what extend the accuracy and the stability of the method is due to the special choice of orbital-relaxation treatment. In this paper we introduce orbital relaxation in terms of Brueckner orbitals, orbital optimization, and projective singles into the distinguishable cluster approximation and investigate its importance in single-and multireference cases. All three resulting methods are able to cope with many multiple-bond breaking problems, but in some difficult cases where the Hartree-Fock orbitals seem to be entirely inadequate the orbital-optimized version turns out to be superior. © 2014 AIP Publishing LLC. [http://dx

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“…1). For example (12) means the pair of methylene units -the numbers define the relevant carbon atoms -having the same spatial position as in the parent molecule.…”

Section: B An Analysis Of the Contributions To Ymentioning

confidence: 99%

The variation in the second hyperpolarisability of cyclobutane and cyclopentane through inversion, and an analysis of the contributions to this property

Waite¹,

Παπαδόπουλος²

1984

Can. J. Chem.

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An extended basis CNDO-coupled-Hartree-Fock procedure has been uscd to determine the second hyperpolarisability of cyclobutane and cylopentane in both the puckered and planar forms. Analysis of the dependence of thc hypcrpolarisability on geometric elements (bond lengths, angles etc.) as well as its variation with change in configuration have been presented. The contribution of the multicenter interactions to the hyperpolarisability of CdHH has bccn evaluated and its implications discussed.J . WAITE et M . G. PAPADOPOULOS. Can. J. Chem. 62, 1736 ( I 984). On a utilisC une mCthode CNDO avec base Clargie-couplCe i une procCdure de Hartree-Fock pour determiner la deuxikme hyperpolarisabilitk du cyclobutane et du cyclopentane tant dans leurs formes planes que plisstes. On rapporte une analyse de la dCpendance de I'hyperpolarisabilitC sur les ClCments gComCtriques (longueurs des liaisons, angles, etc) ainsi que sa variation avec des changements dans la configuration. On a CvaluC les contributions des interactions entre plusieurs centres sur I'hyperpolarisabilitC du C4H, et on discute de leurs implications.[Traduit par le journal]

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Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods

Abstract: Molecular applications of coupled cluster and many-body perturbation methods.

Cited by 388 publications

References 89 publications

Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

Rotational Brownian Dynamics simulations of clathrin cage formation

The variation in the second hyperpolarisability of cyclobutane and cyclopentane through inversion, and an analysis of the contributions to this property

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