The equation-of-motion coupled-cluster method: Excitation energies of Be and CO

Geertsen, Jan; Rittby, Magnus; Bartlett, Rodney J.

doi:10.1016/0009-2614(89)85202-9

Cited by 656 publications

(342 citation statements)

References 47 publications

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“…Here, the CC wavefunction ansatz is non-variational, implying that first an appropriate time-averaged quasienergy Lagrangian has to be specified, [9][10][11] from which then the linear response function, i.e., the FDP, is obtained by differentiation (rather than from the time-averaged quasienergy itself, as for variational methods). Note that the equation-of-motion Coupled Cluster (EOM-CC) method, [12][13][14][15][16] which approaches excited states from quite a different perspective, nevertheless has close relationships to TD-CC response; the excitation energies and relaxed densities of TD-CC response and EOM-CC are equivalent.…”

Section: Introductionmentioning

confidence: 99%

Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states

Ledermüller

Kats

Schütz

2013

The Journal of Chemical Physics

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A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies J. Chem. Phys. 139, 084114 (2013) A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method is employed to partition the eigenvalue problem and the lambda equations, i.e., the doubles parts of these equations are inverted on-the-fly, leaving only the corresponding effective singles equations to be solved iteratively. Furthermore, the state specific local approximations are adaptive. Densityfitting is utilized to decompose the electron-repulsion integrals. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated on the example of an organic sensitizer for solar-cell applications, which consists of about 100 atoms. © 2013 AIP Publishing LLC. [http://dx

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Section: Introductionmentioning

confidence: 99%

Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states

Ledermüller

Kats

Schütz

2013

The Journal of Chemical Physics

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“…The single reference coupled cluster ͑CC͒ theory, in its equation of motion ͑EOM-CC͒ [1][2][3][4][5][6][7] or equivalent linear response ͑LR-CC͒ 7-9 formalism, is one of the most powerful tools to calculate electronic transition energies in quantum chemistry. The most widely used formulation of the theory includes singles and doubles excitation operators only, in both the ground state and excited state expansions, EOM-CCSD.…”

Section: Introductionmentioning

confidence: 99%

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

Caricato

Vreven

Trucks

et al. 2009

The Journal of Chemical Physics

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Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene J. Chem. Phys. 127, 084103 (2007) Equation of motion coupled-cluster singles and doubles ͑EOM-CCSD͒ is one of the most accurate computational methods for the description of one-electron vertical transitions. However, its O͑N 6 ͒ scaling, where N is the number of basis functions, often makes the study of molecules larger than 10-15 heavy atoms prohibitive. In this work we investigate how accurately less expensive methods can approximate the EOM-CCSD results. We focus on our own N-layer integrated molecular orbital molecular mechanics ͑ONIOM͒ hybrid scheme, where the system is partitioned into regions which are treated with different levels of theory. For our set of benchmark calculations, the comparison of conventional configuration interaction singles ͑CIS͒, time-dependent Hartree-Fock ͑TDHF͒, and time-dependent density functional theory ͑TDDFT͒ methods and ONIOM ͑with different low level methods͒ showed that the best accuracy-computational time combination is obtained with ONIOM͑EOM:TDDFT͒, which has a rms of the error with respect to the conventional EOM-CCSD of 0.06 eV, compared with 0.47 eV of the conventional TDDFT.

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“…5 The CCSD(T) approach has been shown 6 to be a good compromise between the chemical accuracy of the higher-order CCSDT (full triples) method 7 and the computational efficiency of low order many-body perturbation theory (MBPT). Equation of motion (EOM) CC methods [8][9][10][11][12] have been developed for excited-state calculations. Spin flip 13,14 and method of moments CC methods, 15 including the popular renormalized (R), 15 completely renormalized (CR), 15 and CR-CCSD(T) L (CCL) methods, 16 have extended formally single-reference CC methods into the regime of bond making and bond breaking, an area where traditional CC methods break down.…”

Section: Introductionmentioning

confidence: 99%

A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems

Olson

Bentz

Kendall

et al. 2007

J. Chem. Theory Comput.

120

131

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A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative triples) is described. The implementation of the massively parallel CCSD(T) algorithm uses a hybrid molecular and "direct" atomic integral driven approach. Shared memory is used to minimize redundant replicated storage per compute process. The algorithm is targeted at modern cluster based architectures that are comprised of multiprocessor nodes connected by a dedicated communication network. Parallelism is achieved on two levels: parallelism within a compute node via shared memory parallel techniques and parallelism between nodes using distributed memory techniques. The new parallel implementation is designed to allow for the routine evaluation of mid-(500−750 basis function) to large-scale (750−1000 basis function) CCSD(T) energies. Sample calculations are performed on five low-lying isomers of water hexamer using the aug-cc-pVTZ basis set. Disciplines Chemistry | Computer Sciences CommentsThe following article appeared Abstract: A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative triples) is described. The implementation of the massively parallel CCSD(T) algorithm uses a hybrid molecular and "direct" atomic integral driven approach. Shared memory is used to minimize redundant replicated storage per compute process. The algorithm is targeted at modern cluster based architectures that are comprised of multiprocessor nodes connected by a dedicated communication network. Parallelism is achieved on two levels: parallelism within a compute node via shared memory parallel techniques and parallelism between nodes using distributed memory techniques. The new parallel implementation is designed to allow for the routine evaluation of mid-(500-750 basis function) to large-scale (750-1000 basis function) CCSD(T) energies. Sample calculations are performed on five low-lying isomers of water hexamer using the aug-cc-pVTZ basis set.

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The equation-of-motion coupled-cluster method: Excitation energies of Be and CO

Cited by 656 publications

References 47 publications

Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states

Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems

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