The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations (English)
National licence
- New search for: Nest, M.
- New search for: Klamroth, T.
- New search for: Saalfrank, P.
- New search for: Nest, M.
- New search for: Klamroth, T.
- New search for: Saalfrank, P.
In:
The Journal of Chemical Physics
;
122
, 12
;
124102-
;
2005
- Article (Journal) / Electronic Resource
-
Title:The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations
-
Contributors:
-
Published in:The Journal of Chemical Physics ; 122, 12 ; 124102-
-
Publisher:
- New search for: American Institute of Physics
-
Publication date:2005-03-22
-
Size:7 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 122, Issue 12
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.
- 124101
-
Improved perturbative treatment of electronic energies from a minimal-norm approach to many-body perturbation theoryJuha´sz, Tama´s / Mazziotti, David A. et al. | 2005
- 124102
-
The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculationsNest, M. / Klamroth, T. / Saalfrank, P. et al. | 2005
- 124103
-
Computation of the pseudorotation matrix to satisfy the Eckart axis conditionsDymarsky, Anatoly Y. / Kudin, Konstantin N. et al. | 2005
- 124104
-
The X1Sg+, B1Gg, and B'1Sg+ states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarksSherrill, C.David et al. | 2005
- 124104
-
The X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarksSherrill, C. David / Piecuch, Piotr et al. | 2005
- 124105
-
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Γ pointTymczak, C. J. / Weber, Vale´ry T. / Schwegler, Eric / Challacombe, Matt et al. | 2005
- 124105
-
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the G pointTymczak, C.J. et al. | 2005
- 124106
-
Non-Markovian stochastic Schrödinger equations in different temperature regimes: A study of the spin-boson modelde Vega, Inés et al. | 2005
- 124106
-
Non-Markovian stochastic Schro¨dinger equations in different temperature regimes: A study of the spin-boson modelde Vega, Ine´s / Alonso, Daniel / Gaspard, Pierre / Strunz, Walter T. et al. | 2005
- 124107
-
A comparison of Hartree–Fock and exact diagonalization solutions for a model two-electron systemThompson, David C. / Alavi, Ali et al. | 2005
- 124108
-
Stochastic fluctuations in gene expression far from equilibrium: O expansion and linear noise approximationTao, Yi et al. | 2005
- 124108
-
Stochastic fluctuations in gene expression far from equilibrium: Ω expansion and linear noise approximationTao, Yi / Jia, Yuting / Dewey, T. Gregory et al. | 2005
- 124109
-
Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulationsMastny, Ethan A. / de Pablo, Juan J. et al. | 2005
- 124301
-
Relativistic effects on the electronic structure and volatility of group-8 tetroxides MO4, where M=Ru, Os, and element 108, HsPershina, V. / Bastug, T. / Fricke, B. et al. | 2005
- 124302
-
Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectraRatsch, C. / Fielicke, A. / Kirilyuk, A. / Behler, J. / von Helden, G. / Meijer, G. / Scheffler, M. et al. | 2005
- 124303
-
Velocity-map imaging study of the photodissociation of acetaldehydeCruse, H. A. / Softley, T. P. et al. | 2005
- 124304
-
Implications of comparative spectral doublets observed for neon-isolated and gaseous tropolone(OH) and tropolone(OD)Redington, Richard L. / Redington, Theresa E. et al. | 2005
- 124305
-
Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: Experiment and theoryAlagia, Michele / Baldacchini, Chiara / Betti, Maria Grazia / Bussolotti, Fabio / Carravetta, Vincenzo / Ekstro¨m, Ulf / Mariani, Carlo / Stranges, Stefano et al. | 2005
- 124306
-
Transformations to diagonal bases in closed-loop quantum learning control experimentsCardoza, David / Trallero-Herrero, Carlos / Langhojer, Florian / Rabitz, Herschel / Weinacht, Thomas et al. | 2005
- 124307
-
Dynamical hydrogen atom tunneling in dichlorotropolone: A combined quantum, semiclassical, and classical studyGiese, K. / Ushiyama, H. / Takatsuka, K. / Ku¨hn, O. et al. | 2005
- 124308
-
Resonances of CH2(ã1A1) and their roles in unimolecular and bimolecular reactionsLin, Shi Ying et al. | 2005
- 124308
-
Resonances of CH2(a˜ 1A1) and their roles in unimolecular and bimolecular reactionsLin, Shi Ying / Guo, Hua / Farantos, Stavros C. et al. | 2005
- 124309
-
Detection of OH radical in laser induced photodissociation of tetrahydrofuran at 193 nmSenGupta, Sumana / Upadhyaya, Hari P. / Kumar, Awadhesh / Naik, Prakash D. / Bajaj, Paramanand et al. | 2005
- 124310
-
Reactive scattering dynamics in atom+polyatomic systems: F+C2H6→HF(v,J)+C2H5Whitney, Erin S. / Zolot, Alexander M. / McCoy, Anne B. / Francisco, Joseph S. / Nesbitt, David J. et al. | 2005
- 124311
-
Instanton theory for the tunneling splitting of low vibrationally excited statesMil’nikov, Gennady V. / Nakamura, Hiroki et al. | 2005
- 124312
-
Dipole moments of HDO in highly excited vibrational states measured by Stark induced photofragment quantum beat spectroscopyTheule´, Patrice / Callegari, Andrea / Rizzo, Thomas R. / Muenter, John S. et al. | 2005
- 124313
-
Two-color resonant four-wave mixing spectroscopy of highly predissociated levels in the A˜ 2A1 state of CH3SLiu, Ching-Ping / Reid, Scott A. / Lee, Yuan-Pern et al. | 2005
- 124313
-
Two-color resonant four-wave mixing spectroscopy of highly predissociated levels in the Ã2A1 state of CH3SLiu, Ching-Ping et al. | 2005
- 124314
-
Laser spectroscopy of Si3CStanton, John F. / Dudek, John / Theule´, Patrice / Gupta, Harshal / McCarthy, M. C. / Thaddeus, P. et al. | 2005
- 124315
-
Rydberg electron transfer to C6H5NO2: Lifetimes and characteristics of the product C6H5NO2− ionsSuess, L. / Liu, Y. / Parthasarathy, R. / Dunning, F. B. et al. | 2005
- 124316
-
A comparative ab initio study of intramolecular proton transfer in model a-hydroxyalkoxidesParra, Rubén D. et al. | 2005
- 124316
-
A comparative ab initio study of intramolecular proton transfer in model α-hydroxyalkoxidesParra, Rube´n D. / Dukarevich, Igor et al. | 2005
- 124317
-
The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid stateSchwerdtfeger, Peter / Bast, Radovan / Gerry, Michael C. L. / Jacob, Christoph R. / Jansen, Martin / Kello¨, Vladimir / Mudring, Anja V. / Sadlej, Andrzej J. / Saue, Trond / So¨hnel, Tilo et al. | 2005
- 124318
-
Accurate quantum calculation of the bound and resonant rovibrational states of Li−(H2)Xiao, Yingsheng / Poirier, Bill et al. | 2005
- 124319
-
Structure and stability of Al13H clustersHan, Young-Kyu / Jung, Jaehoon / Kim, Kyoung Hoon et al. | 2005
- 124501
-
Ab initio thermodynamics of MgSiO3 perovskite at high pressures and temperaturesOganov, Artem R. / Price, G. David et al. | 2005
- 124502
-
Optical nonlinear response function with linear and diagonal quadratic electron-vibration coupling in mixed quantum-classical systemsToutounji, Mohamad et al. | 2005
- 124503
-
Shock wave propagation in dissociating low-Z liquids: D2Belonoshko, A. B. / Rosengren, A. / Skorodumova, N. V. / Bastea, S. / Johansson, B. et al. | 2005
- 124504
-
Electron spin resonance g tensors for complexes of Ne and Ar with AlO: Theoretical studies related to the large matrix effect observed for AlOGrein, Friedrich et al. | 2005
- 124505
-
Restricted rotational motion of CO in a protein internal cavity: Evidence for nonseparating correlation functions from IR pump-probe spectroscopyHelbing, Jan / Nienhaus, Karin / Nienhaus, G. Ulrich / Hamm, Peter et al. | 2005
- 124506
-
Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test caseAmadei, Andrea / Marinelli, Fabrizio / D’Abramo, Marco / D’Alessandro, Maira / Anselmi, Massimiliano / Di Nola, Alfredo / Aschi, Massimiliano et al. | 2005
- 124507
-
Ground and excited electronic state thermodynamics of aqueous carbon monoxide: A theoretical studyD’Alessandro, Maira / Marinelli, Fabrizio / D’Abramo, Marco / Aschi, Massimiliano / Di Nola, Alfredo / Amadei, Andrea et al. | 2005
- 124508
-
Geometry optimization of periodic systems using internal coordinatesBucˇko, Toma´sˇ / Hafner, Ju¨rgen / A´ngya´n, Ja´nos G. et al. | 2005
- 124509
-
Integral encounter theory of strong electron transferFeskov, S. V. / Ivanov, A. I. / Burshtein, A. I. et al. | 2005
- 124510
-
Phase behavior and local structure of a binary mixture in pores: Mean-field lattice model calculations for analyzing neutron scattering dataWoywod, Dirk / Schemmel, Sebastian / Rother, Gernot / Findenegg, Gerhard H. / Schoen, Martin et al. | 2005
- 124511
-
Electronic Raman spectroscopy of the vanadium(III) hexaaqua cation in guanidinium vanadium sulphate: Quintessential manifestation of the dynamical Jahn–Teller effectCarver, Graham / Spichiger, David / Tregenna-Piggott, Philip L. W. et al. | 2005
- 124512
-
On the structure of aqueous LiCl solutionsHarsa´nyi, I. / Pusztai, L. et al. | 2005
- 124701
-
Influence of surface morphology on D2 desorption kinetics from amorphous solid waterHornekær, L. / Baurichter, A. / Petrunin, V. V. / Luntz, A. C. / Kay, Bruce D. / Al-Halabi, A. et al. | 2005
- 124702
-
Chemically resolved scanning tunneling microscopy imaging of Al on p-type Al0.1Ga0.9As(001)-c(2x8)-(2x4)Hale, M.J. et al. | 2005
- 124702
-
Chemically resolved scanning tunneling microscopy imaging of Al on p-type Al0.1Ga0.9As(001)‐c(2×8)/(2×4)Hale, M. J. / Winn, D. L. / Grassman, T. J. / Kummel, A. C. / Droopad, R. et al. | 2005
- 124703
-
The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH hydridesSpataru, T. / Palade, P. / Principi, G. / Blaha, P. / Schwarz, K. / Kuncser, V. / Lo Russo, S. / Dal Toe´, S. / Yartys, V. A. et al. | 2005
- 124704
-
Structure of the nonionic surfactant triethoxy monooctylether C8E3 adsorbed at the free water surface, as seen from surface tension measurements and Monte Carlo simulationsPaszterna´k, Andra´s / Kiss, E´va / Jedlovszky, Pa´l et al. | 2005
- 124705
-
Master equation approach to charge injection and transport in organic insulatorsFreire, Jose´ A. / Voss, Grasiela et al. | 2005
- 124706
-
A generalized Born formalism for heterogeneous dielectric environments: Application to the implicit modeling of biological membranesTanizaki, Seiichiro / Feig, Michael et al. | 2005
- 124707
-
Silver nanodisks: Size selection via centrifugation and optical propertiesGermain, V. / Brioude, A. / Ingert, D. / Pileni, M. P. et al. | 2005
- 124708
-
Thermal mismatch strains in sidewall functionalized carbon nanotube/polystyrene nanocompositesHadjiev, V. G. / Mitchell, C. A. / Arepalli, S. / Bahr, J. L. / Tour, J. M. / Krishnamoorti, R. et al. | 2005
- 124709
-
A theoretical study for mechanical contact between carbon nanotubesTakagi, Yoshiteru / Uda, Tsuyoshi / Ohno, Takahisa et al. | 2005
- 124710
-
Unusual Grüneisen and Bridgman parameters of low-density amorphous ice and their implications on pressure induced amorphizationAndersson, Ove et al. | 2005
- 124710
-
Unusual Gru¨neisen and Bridgman parameters of low-density amorphous ice and their implications on pressure induced amorphizationAndersson, Ove / Inaba, Akira et al. | 2005
- 124711
-
Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: A path-integral molecular dynamics studyKrajewski, Florian R. / Mu¨ser, Martin H. et al. | 2005
- 124712
-
Temperature dependence of interfacial fluctuations of polymerized fatty acid salt multilayersHu, Shu-Xin / Li, Xiu-Hong / Jia, Quan-Jie / Mai, Zhen-Hong / Li, Ming et al. | 2005
- 124713
-
Probability current in protein electron transfer reactions: A Green function pathway modelde Andrade, Paulo C. P. et al. | 2005
- 124714
-
Using image resonances to probe molecular conduction at the n-heptane/Au(111) interfaceLindstrom, C. D. / Quinn, Daniel / Zhu, X.-Y. et al. | 2005
- 124715
-
Spatial confinement effect on the atomic structure of solid argonNishio, Kengo / Shinoda, Wataru / Morishita, Tetsuya / Mikami, Masuhiro et al. | 2005
- 124901
-
Constant-pressure and constant-surface tension simulations in dissipative particle dynamicsJakobsen, Ask F. et al. | 2005
- 124902
-
Transient electric birefringence of wormlike macromolecules in electric fields of arbitrary strength: A computer simulation studyPe´rez Sa´nchez, H. E. / Garci´a de la Torre, J. / Di´az Ban˜os, F. G. et al. | 2005
- 124903
-
Methodological problems in pressure profile calculations for lipid bilayersSonne, Jacob / Hansen, Flemming Y. / Peters, Gu¨nther H. et al. | 2005
- 124904
-
On the shape of bottle-brush macromolecules: Systematic variation of architectural parametersRathgeber, Silke / Pakula, Tadeusz / Wilk, Agnieszka / Matyjaszewski, Krzysztof / Beers, Kathryn L. et al. | 2005
- 124905
-
A Brownian dynamics study on the self-diffusion of charged tracers in dilute polyelectrolyte solutionsZhou, Tong / Chen, Shing Bor et al. | 2005
- 124906
-
A coarse-grained model for double-helix molecules in solution: Spontaneous helix formation and equilibrium propertiesTepper, Harald L. / Voth, Gregory A. et al. | 2005
- 124907
-
Colloid-induced structure in liquid crystal mediaSokolovska, T. G. / Sokolovskii, R. O. / Patey, G. N. et al. | 2005
- 124908
-
Length dependent folding kinetics of phenylacetylene oligomers: Structural characterization of a kinetic trapElmer, Sidney P. / Pande, Vijay S. et al. | 2005
- 126101
-
A 1:1 complex between a hydroxyl radical and ozoneEngdahl, Anders / Nelander, Bengt et al. | 2005