Results 251 to 260 of about 112,151 (292)
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Perturbative triple and quadruple excitation corrections to MRCISD
Chemical Physics Letters, 2003Abstract A non-iterative approximation to the effects of triple and quadruple excitations in the framework of the multireference configuration interaction method, including single and double excitations (MRCISD), for molecular electronic structure is suggested.
Yuriy G. Khait +2 more
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Interchange Theorems for Triple Perturbation Theory
The Journal of Chemical Physics, 1971Based on Rayleigh–Schrödinger perturbation theory, eight general expressions of the triple perturbation energy εn,m,t are derived. The relationships among them give several general interchange theorems in a compact fashion. These interchange theorems exchange the integrals involving higher-order perturbed wavefunctions related to a complicated ...
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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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