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Perturbative triples corrections in state-specific multireference coupled cluster theory
The Journal of Chemical Physics, 2010We formulated and implemented a perturbative triples correction for the state-specific multireference coupled cluster approach with singles and doubles suggested by Mukherjee and co-workers, Mk-MRCCSD [Mol. Phys. 94, 157 (1998)]. Our derivation of the energy correction [Mk-MRCCSD(T)] is based on a constrained search for stationary points of the Mk-MRCC
Francesco A, Evangelista +3 more
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Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods
The Journal of Physical Chemistry A, 2013Perturbative triples corrections ((T) and (T̃)) to the equation of motion coupled cluster singles and doubles (EOM-CCSD) are rederived and implemented in a pilot parallel code. The vertical excitation energies of molecules in the test set of Sauer et al. [J. Chem. Theor. Comput.
Thomas J, Watson +4 more
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Local perturbative triples correction (T) with linear cost scaling
Chemical Physics Letters, 2000Abstract A new method for the perturbative calculation of the correlation energy due to connected triple excitations (T) in the framework of local coupled cluster theory (LCCSD) is presented, for which all computational resources scale linearly with molecular size.
Martin Schütz, Hans-Joachim Werner
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Triple-mode cavity bandpass filter using corner-cut perturbations
2016 International Conference on Electromagnetics in Advanced Applications (ICEAA), 2016This letter presents a novel three-mode cavity bandpass filter using the corner cuts as a perturbation element. These corner cuts are employed not only to achieve the desired coupling degree between degenerate modes in a single rectangular cavity, but also to create the expected cross-coupling effect for improvement of out-of-band rejection skirt ...
Qing-Tao Huang +2 more
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Efficiency of the principal eigenvector of some triple perturbed consistent matrices
European Journal of Operational Research, 2022zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Rosário Fernandes, Susana Furtado
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The Journal of Chemical Physics, 2006
We developed and implemented the state-specific Brillouin-Wigner coupled cluster method with singles, doubles, and noniterative perturbative triples, called MR BWCCSD(T), for a general number of closed- and open-shell reference configurations. To assess the accuracy of the method, we performed calculations of the three lowest electronic states of the ...
Ondrej, Demel, Jirí, Pittner
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We developed and implemented the state-specific Brillouin-Wigner coupled cluster method with singles, doubles, and noniterative perturbative triples, called MR BWCCSD(T), for a general number of closed- and open-shell reference configurations. To assess the accuracy of the method, we performed calculations of the three lowest electronic states of the ...
Ondrej, Demel, Jirí, Pittner
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Fine structure of a perturbed wetting triple line
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 1999Abstract Practical and mathematical problems related to the use of Young’s and Laplace’s equations are discussed and it is pointed out how difficulties are often encountered when heterogeneous solids are being studied. The shape of a wetting triple line on an otherwise homogeneous solid, yet perturbed locally by the proximity of a heterogeneity, has ...
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A novel planar triple‐mode bandpass filter with slits perturbation
Microwave and Optical Technology Letters, 2011AbstractA novel planar microstrip triple‐mode bandpass filter is proposed by introducing slits into λ/2 traditional microstrip resonator in this article.The slits cannot only perturb the traditional resonator for the multimode operation but also generate transmission zero point at stopband for the stopband control.
L. Guo, Z.‐Y. Yu
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Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples
SC20: International Conference for High Performance Computing, Networking, Storage and Analysis, 2020The CCSD(T) coupled-cluster model with perturbative triples is considered a gold standard for computational modeling of the correlated behavior of electrons in molecular systems. A fundamental constraint is the relatively small global-memory capacity in GPUs compared to the main-memory capacity on host nodes, necessitating relatively smaller tile sizes
Jinsung Kim +5 more
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The Journal of Chemical Physics, 2012
Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine the energy correction from triples by a non-iterative ...
Matthias, Hanauer, Andreas, Köhn
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Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine the energy correction from triples by a non-iterative ...
Matthias, Hanauer, Andreas, Köhn
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