A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions (English)
National licence
- New search for: Manohar, Prashant U.
- New search for: Krylov, Anna I.
- New search for: Manohar, Prashant U.
- New search for: Krylov, Anna I.
In:
The Journal of Chemical Physics
;
129
, 19
;
194105-
;
2008
- Article (Journal) / Electronic Resource
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Title:A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
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Contributors:Manohar, Prashant U. ( author ) / Krylov, Anna I. ( author )
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Published in:The Journal of Chemical Physics ; 129, 19 ; 194105-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2008-11-21
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Size:10 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 129, Issue 19
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 194101
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Precision shooting: Sampling long transition pathwaysGru¨nwald, Michael / Dellago, Christoph / Geissler, Phillip L. et al. | 2008
- 194102
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Optimized effective potentials from arbitrary basis setsHeaton-Burgess, Tim / Yang, Weitao et al. | 2008
- 194103
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Optimal alignment control of a nonpolar molecule through nonresonant multiphoton transitionsNakagami, Kazuyuki / Mizumoto, Yoshihiko / Ohtsuki, Yukiyoshi et al. | 2008
- 194104
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Coarse grained open system quantum dynamicsThanopulos, Ioannis / Brumer, Paul / Shapiro, Moshe et al. | 2008
- 194105
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A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutionsManohar, Prashant U. / Krylov, Anna I. et al. | 2008
- 194106
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Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatzKlein, Kerstin / Gauss, Ju¨rgen et al. | 2008
- 194107
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Magnetic exchange couplings from noncollinear spin density functional perturbation theoryPeralta, Juan E. / Barone, Veronica et al. | 2008
- 194108
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Optical absorption of small silver clusters: Agn, (n=4–22)Harb, M. / Rabilloud, F. / Simon, D. / Rydlo, A. / Lecoultre, S. / Conus, F. / Rodrigues, V. / Fe´lix, C. et al. | 2008
- 194109
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An efficient implementation for determining volume polarization in self-consistent reaction field theoryVilkas, Marius J. / Zhan, Chang-Guo et al. | 2008
- 194110
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First-principles study of thermal and electron-activated dissociation of acetone on Si(001)Lee, Jun-Ho / Lee, Ji Young / Cho, Jun-Hyung et al. | 2008
- 194111
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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactionsSantra, Biswajit / Michaelides, Angelos / Fuchs, Martin / Tkatchenko, Alexandre / Filippi, Claudia / Scheffler, Matthias et al. | 2008
- 194112
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Quantum trajectory calculations for bipolar wavepacket dynamics in one dimensionPark, Kisam / Poirier, Bill / Parlant, Ge´rard et al. | 2008
- 194113
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Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy methodPaesani, Francesco / Voth, Gregory A. et al. | 2008
- 194114
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Exact integral constraint requiring only the ground-state electron density as input on the exchange-correlation force −∂Vxc(r)/∂r for spherical atomsMarch, N. H. / Nagy, A´. et al. | 2008
- 194115
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The CCSD(T) complete basis set limit for Ne revisitedBarnes, Ericka C. / Petersson, George A. / Feller, David / Peterson, Kirk A. et al. | 2008
- 194301
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Analysis of polyatomic molecules using high resolution coherent two-dimensional spectroscopy: Application to nitrogen dioxideChen, Peter C. / Mitchell, Kamilah et al. | 2008
- 194302
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Melting scenario in metallic clustersHsu, P. J. / Luo, J. S. / Lai, S. K. / Wax, J. F. / Bretonnet, J.-L. et al. | 2008
- 194303
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Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiolsGarzo´n, Andre´s / Albaladejo, Jose´ / Notario, Alberto / Pen˜a-Ruiz, Toma´s / Ferna´ndez-Go´mez, Manuel et al. | 2008
- 194304
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Photodissociation dynamics of methyl formate at 193.3 nm: Branching ratios, kinetic-energy distributions, and angular anisotropies of productsLee, Shih-Huang et al. | 2008
- 194305
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The multiconfigurational-reference internally contracted configuration interaction/complete basis set study of the excited states of the trifluoride anion F3−Czernek, Jirˇi´ / Zˇivny´, Oldrˇich et al. | 2008
- 194306
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Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculationsCeponkus, J. / Uvdal, P. / Nelander, B. et al. | 2008
- 194501
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Heterogeneous dynamics of ionic liquids from molecular dynamics simulationsHabasaki, J. / Ngai, K. L. et al. | 2008
- 194502
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Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluidMiller, Thomas F. et al. | 2008
- 194503
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Rovibrational matrix elements of the quadrupole moment of N2 in a solid parahydrogen matrixMishra, Adya P. / Balasubramanian, T. K. et al. | 2008
- 194504
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Fluids of hard natural and Gaussian ellipsoids: A comparative study by integral equation theoriesPerera, Aure´lien et al. | 2008
- 194505
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Constructing explicit magnetic analogies for the dynamics of glass forming liquidsStevenson, Jacob D. / Walczak, Aleksandra M. / Hall, Randall W. / Wolynes, Peter G. et al. | 2008
- 194506
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Structural, dynamic, and electronic properties of liquid tin: An emph TYPE="1">ab initio molecular dynamics studyCalderi´n, L. et al. | 2008
- 194506
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Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics studyCalderi´n, L. / Gonza´lez, D. J. / Gonza´lez, L. E. / Lo´pez, J. M. et al. | 2008
- 194507
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An improved theoretical model for thermal diffusion coefficient in liquid hydrocarbon mixtures: Comparison between experimental and numerical resultsYan, Yu / Blanco, Pablo / Saghir, M. Ziad / Bou-Ali, M. Mounir et al. | 2008
- 194508
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High-pressure melting curve of hydrogenDavis, Sergio M. / Belonoshko, Anatoly B. / Johansson, Bo¨rje / Skorodumova, Natalia V. / van Duin, Adri C. T. et al. | 2008
- 194509
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Equilibrium and nonequilibrium thermodynamics of particle-stabilized thin liquid filmsBławzdziewicz, J. / Wajnryb, E. et al. | 2008
- 194510
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Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibriaRai, Neeraj / Bhatt, Divesh / Siepmann, J. Ilja / Fried, Laurence E. et al. | 2008
- 194511
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Equilibrium fluctuations of the Lennard-Jones cluster surfaceZhukhovitskii, D. I. et al. | 2008
- 194512
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A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl− ionsMallik, Bhabani S. / Semparithi, A. / Chandra, Amalendu et al. | 2008
- 194513
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Glassy properties and viscous slowing down: An analysis of the correlation between nonergodicity factor and fragilityNiss, Kristine / Dalle-Ferrier, Ce´cile / Giordano, Valentina M. / Monaco, Giulio / Frick, Bernhard / Alba-Simionesco, Christiane et al. | 2008
- 194514
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Pair correlation functions of simple solutes in a Lennard-Jones solventBen-Naim, Arieh / Shen, Vincent K. et al. | 2008
- 194515
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Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulationsVladimirov, Egor / Ivanova, Anela / Ro¨sch, Notker et al. | 2008
- 194701
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Spontaneous charging and crystallization of water droplets in oilde Graaf, Joost / Zwanikken, Jos / Bier, Markus / Baarsma, Arjen / Oloumi, Yasha / Spelt, Mischa / van Roij, Rene´ et al. | 2008
- 194702
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Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensembleEslami, Hossein / Mozaffari, Farkhondeh / Moghadasi, Jalil / Mu¨ller-Plathe, Florian et al. | 2008
- 194703
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Dissipation in molecular junctionsJorn, Ryan / Seideman, Tamar et al. | 2008
- 194704
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First-principles study of crystal structure, electronic structure, and second-harmonic generation in a polar double perovskite Bi2ZnTiO6Ju, Sheng / Guo, Guang-Yu et al. | 2008
- 194705
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Quantum-state resolved reactive scattering at the gas-liquid interface: F+squalane (C30H62) dynamics via high-resolution infrared absorption of nascent HF(v,J)Zolot, Alexander M. / Dagdigian, Paul J. / Nesbitt, David J. et al. | 2008
- 194706
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Monte Carlo simulations of amphiphilic nanoparticle self-assemblyDavis, Jonathan R. / Panagiotopoulos, Athanassios Z. et al. | 2008
- 194707
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Kinetic hindrance during the surface oxidation of Cu(100)–c(10×2)-AgLahtonen, K. / Lampima¨ki, M. / Hirsima¨ki, M. / Valden, M. et al. | 2008
- 194708
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Structure of gold atoms on stoichiometric and defective ceria surfacesZhang, Changjun / Michaelides, Angelos / King, David A. / Jenkins, Stephen J. et al. | 2008
- 194901
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Bond dissociation and correlation effects in molecular electronic devicesGoker, Ali / Goyer, Francois / Ernzerhof, Matthias et al. | 2008
- 194902
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Noise-induced effective oscillation in oil-water membrane oscillatorLi, Yaping / Xing, Yi / Cao, Weiliang / Li, Qianshu et al. | 2008
- 194903
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Simulated morphological landscape of polymer single crystals by phase field modelWang, Dong / Shi, Tongfei / Chen, Jizhong / An, Lijia / Jia, Yuxi et al. | 2008
- 195101
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Intrinsic thermal expansivity and hydrational properties of amyloid peptide Aβ42 in liquid waterBrovchenko, I. / Burri, R. R. / Krukau, A. / Oleinikova, A. / Winter, R. et al. | 2008
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The Alzheimer -amyloid dimer in an implicit solventAnand, Priya / Nandel, Fateh S. / Hansmann, Ulrich H. E. et al. | 2008