A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2) (English)
National licence
- New search for: Gwaltney, Steven R.
- New search for: Head-Gordon, Martin
- New search for: Gwaltney, Steven R.
- New search for: Head-Gordon, Martin
In:
The Journal of Chemical Physics
;
115
, 5
;
2014-2021
;
2001
- Article (Journal) / Electronic Resource
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Title:A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
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Contributors:Gwaltney, Steven R. ( author ) / Head-Gordon, Martin ( author )
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Published in:The Journal of Chemical Physics ; 115, 5 ; 2014-2021
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Publisher:
- New search for: American Institute of Physics
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Publication date:2001-08-01
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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 115, Issue 5
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.
- 1983
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Nickel clusters: The influence of adsorbed CO on magnetic momentsKnickelbein, Mark B. et al. | 2001
- 1987
-
Electron–electron counterbalance density for molecules: Exchange and correlation effectsValderrama, Elmer / Fradera, Xavier / Ugalde, Jesus M. et al. | 2001
- 1995
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Current density functional theory for optical spectra: A polarization functionalde Boeij, P. L. / Kootstra, F. / Berger, J. A. / van Leeuwen, R. / Snijders, J. G. et al. | 2001
- 2000
-
Structure of the exact wave function. II. Iterative configuration interaction methodNakatsuji, Hiroshi / Davidson, Ernest R. et al. | 2001
- 2007
-
Generalized relativistic effective core potential and relativistic coupled cluster calculation of the spectroscopic constants for the HgH molecule and its cationMosyagin, Nikolai S. / Titov, Anatoly V. / Eliav, Ephraim / Kaldor, Uzi et al. | 2001
- 2014
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A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)Gwaltney, Steven R. / Head-Gordon, Martin et al. | 2001
- 2022
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The accuracy of atomization energies from explicitly correlated coupled-cluster calculationsNoga, Jozef / Valiron, Pierre / Klopper, Wim et al. | 2001
- 2033
-
A local fluctuation theoremAyton, Gary / Evans, Denis J. / Searles, Debra J. et al. | 2001
- 2038
-
On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seamMatsika, Spiridoula / Yarkony, David R. et al. | 2001
- 2051
-
Fully ab initio atomization energy of benzene via Weizmann-2 theoryParthiban, Srinivasan / Martin, Jan M. L. et al. | 2001
- 2055
-
A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reactionWang, Dunyou / Bowman, Joel M. et al. | 2001
- 2062
-
Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1− (n=2–5)Cao, Zexing / Peyerimhoff, S. D. / Grein, Fritz / Zhang, Qianer et al. | 2001
- 2069
-
Small He clusters with aromatic moleculesEven, U. / Al-Hroub, I. / Jortner, Joshua et al. | 2001
- 2074
-
A quantum mechanical and quasi-classical trajectory study of the Cl+H2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotationAoiz, F. J. / Ban˜ares, L. / Castillo, J. F. / Mene´ndez, M. / Skouteris, D. / Werner, H.-J. et al. | 2001
- 2082
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The average bond length in Pd clusters Pdn, n=4–309: A density-functional case study on the scaling of cluster propertiesKru¨ger, Sven / Vent, Stefan / No¨rtemann, Folke / Staufer, Markus / Ro¨sch, Notker et al. | 2001
- 2088
-
All mode dynamics at the conical intersection of an octa-atomic molecule: Multi-configuration time-dependent Hartree (MCTDH) investigation on the butatriene cationCattarius, Chr. / Worth, G. A. / Meyer, H.-D. / Cederbaum, L. S. et al. | 2001
- 2101
-
Rotational-resolved pulsed field ionization-photoelectron study of NO+(A′&hthinsp;1Σ−,v+=0–17) in the energy range of 17.70–20.10 eVSong, Y. / Ng, C. Y. / Jarvis, G. K. / Dressler, R. A. et al. | 2001
- 2101
-
Rotational-resolved pulsed field ionization-photoelectron study of NO+(A'1S-,v+=0-17) in the energy range of 17.70-20.10 eVSong, Y. et al. | 2001
- 2109
-
Density functional study of structural and electronic properties of NanMg(1<=n<=12) clustersZope, Rajendra R. et al. | 2001
- 2109
-
Density functional study of structural and electronic properties of NanMg (1n12) clustersZope, Rajendra R. / Blundell, S. A. / Baruah, Tunna / Kanhere, D. G. et al. | 2001
- 2117
-
Protonated nitrous acid (H2ONO+): Molecular structure, vibrational frequencies, and proton affinityFrancisco, Joseph S. et al. | 2001
- 2123
-
Potential energy surfaces for CH(A&hthinsp;2Δ)–Ar and analysis of the A&hthinsp;2Δ–X&hthinsp;2Π band systemKerenskaya, Galina / Kaledin, Alexey L. / Heaven, Michael C. et al. | 2001
- 2123
-
Potential energy surfaces for CH(A2G)-Ar and analysis of the A2G-X2P band systemKerenskaya, Galina et al. | 2001
- 2134
-
An ab initio molecular dynamics study of S0 ketene fragmentationForsythe, Kelsey M. / Gray, Stephen K. / Klippenstein, Stephen J. / Hall, Gregory E. et al. | 2001
- 2146
-
A reduced-dimensionality quantum model which incorporates the full-dimensional energy of the system: Application to the vibrational predissociation of Cl2–Ne2Ceotto, M. / Garcı´a-Vela, A. et al. | 2001
- 2157
-
What is the true electronic ground state of the disilaethynyl radical (SiSiH):&hthinsp;2B1 or 2A1?Pak, Chaeho / Wesolowski, Steven S. / Rienstra-Kiracofe, Jonathan C. / Yamaguchi, Yukio / Schaefer, Henry F. et al. | 2001
- 2165
-
Theoretical study of the structure of silver clustersFournier, Rene´ et al. | 2001
- 2178
-
Radiative and predissociative lifetimes of the A2S+ state (v'=0,1) of SH and SD: A highly correlated theoretical investigationResende, Stella M. et al. | 2001
- 2178
-
Radiative and predissociative lifetimes of the A&hthinsp;2Σ+ state (v′=0,1) of SH and SD: A highly correlated theoretical investigationResende, Stella M. / Ornellas, Fernando R. et al. | 2001
- 2188
-
Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(3P)Palma, Juliana / Clary, David C. et al. | 2001
- 2198
-
Shifting and broadening in the fundamental band of CO highly diluted in He and Ar: A comparison with theoryLuo, Caiyan / Wehr, R. / Drummond, J. R. / May, A. D. / Thibault, F. / Boissoles, J. / Launay, J. M. / Boulet, C. / Bouanich, J.-P. / Hartmann, J.-M. et al. | 2001
- 2207
-
Relation between orientational correlation time and the self-diffusion coefficient of tagged probes in viscous liquids: A density functional theory analysisBagchi, Biman et al. | 2001
- 2212
-
A method to incorporate the radial distribution function of bulk fluid into the density functional approximationZhou, Shiqi et al. | 2001
- 2219
-
Water at supercritical conditions: A first principles studyBoero, Mauro / Terakura, Kiyoyuki / Ikeshoji, Tamio / Liew, Chee Chin / Parrinello, Michele et al. | 2001
- 2228
-
Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom modelsCui, Qizhi / Smith, Vedene H. et al. | 2001
- 2237
-
Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential functionStern, Harry A. / Rittner, F. / Berne, B. J. / Friesner, Richard A. et al. | 2001
- 2252
-
A general nuclear magnetic resonance analysis of hetero-association of aromatic molecules in aqueous solutionVeselkov, Alexei N. / Evstigneev, Maxim P. / Veselkov, Dennis A. / Davies, David B. et al. | 2001
- 2267
-
Nonequilibrium initial conditions of a Brownian oscillator system observed by two-dimensional spectroscopySuzuki, Yoko / Tanimura, Yoshitaka et al. | 2001
- 2282
-
Mode-coupling approach for spin-facilitated kinetic Ising modelsEinax, Mario / Schulz, Michael et al. | 2001
- 2297
-
Ab initio study of O2 precursor states on the Pd(111) surfaceHonkala, Karoliina / Laasonen, Kari et al. | 2001
- 2303
-
Order, disorder, and quasiorder in the hydrogen-bond networks of diamond–NH2 surfacesMiller, John B. et al. | 2001
- 2312
-
The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001¯)Wander, A. / Harrison, N. M. et al. | 2001
- 2317
-
Linear chain polymerization initiated by a scanning tunneling microscope tip at designated positionsOkawa, Y. / Aono, M. et al. | 2001
- 2323
-
Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force fieldLiwo, Adam / Czaplewski, Cezary / Pillardy, Jarosław / Scheraga, Harold A. et al. | 2001
- 2348
-
Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systemsZhou, Ruhong / Harder, Edward / Xu, Huafeng / Berne, B. J. et al. | 2001
- 2359
-
An investigation into the local segmental dynamics of polyethylene: An isothermal/isobaric molecular dynamics studyHotston, S. D. / Adolf, D. B. / Karatasos, K. et al. | 2001