Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot Applications (English)
- New search for: Manohar, Prashant Uday
- New search for: Pal, Sourav
- New search for: Manohar, Prashant Uday
- New search for: Pal, Sourav
- New search for: Maroulis, George
- New search for: Simos, Theodore E.
In:
AIP Conference Proceedings
;
963
, 1
;
337-344
;
2007
- Article (Journal) / Electronic Resource
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Title:Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot Applications
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Contributors:Manohar, Prashant Uday ( author ) / Pal, Sourav ( author ) / Maroulis, George ( editor ) / Simos, Theodore E. ( editor )
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Published in:AIP Conference Proceedings ; 963, 1 ; 337-344
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Publisher:
- New search for: American Institute of Physics
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Publication date:2007-11-29
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Size:8 pages
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ISSN:
-
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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Keywords:
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Source:
Table of contents – Volume 963, Issue 1
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.
- 1
-
Time‐Dependent Molecular Reaction DynamicsÖhrn, Yngve et al. | 2007
- 10
-
Elementary Energetic Effects of Radiation Damage to DNA and RNA SubunitsBera, Partha P. / Schaefer, Henry F. et al. | 2007
- 17
-
Left Handed Metamaterials: A New Frontier In Optics?Economou, E. N. et al. | 2007
- 23
-
At the Cutting Edge of a Petascale Computing World: An Overview of Petascale System Interconnect ProjectMurakami, Kazuaki J. / Gu, Feng Long / Aoyagi, Mutsumi / Nanri, Takeshi / Inoue, Koji et al. | 2007
- 39
-
Interatomic (Intermolecular) Decay Processes in Clusters: Current Status and OutlookAverbukh, V. / Cederbaum, L. S. et al. | 2007
- 47
-
Molecular Currents and AromaticityFowler, P. W. et al. | 2007
- 54
-
Electron Momentum Spectroscopy and Its Applications to Molecules of Biological InterestWang, Feng et al. | 2007
- 82
-
Nonlinear ac dielectric response in polyelectrolytesDéjardin, Jean‐Louis et al. | 2007
- 93
-
Prediction of Fluid Phase Behavior from Molecular ModelsLucas, K. et al. | 2007
- 104
-
Mechanisms of Nucleotidyl Transfer Catalyzed by the Yeast RNA Polymerase IIZhu, Rui / Salahub, Dennis R. et al. | 2007
- 111
-
Applications of a Novel Spin‐free Combinatoric Open‐shell Coupled Cluster (COS‐CC) Theory to Single‐reference DoubletsDatta, Dipayan / Mukherjee, Debashis et al. | 2007
- 120
-
Elongation Method Applied to Aperiodic Systems—Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNAAoki, Y. / Gu, F. L. / Orimoto, Y. / Suhai, S. / Imamura, A. et al. | 2007
- 138
-
Molecular Response Properties Calculated and Analyzed Using Static and Time‐Dependent DFTAutschbach, Jochen et al. | 2007
- 168
-
Genetic Algorithm for Structural Optimization of Tubular NanostructuresDavies, Teresa E. B. / Popa, Mihail M. / Ciobanu, Cristian V. et al. | 2007
- 176
-
Applications of Response Theory with RelaxationNorman, Patrick et al. | 2007
- 207
-
Temperature Dependence of the Polarizability of Sodium Clusters: An all‐electron Density Functional StudyCalaminici, Patrizia / Köster, Andreas M. / Martinez, Gabriel U. Gamboa et al. | 2007
- 212
-
Nuclear Quantum Effects on the Structural Properties of SolidsScivetti, Iván / Hughes, David / Gidopoulos, Nikitas / Caro, Alfredo / Kohanoff, Jorge et al. | 2007
- 224
-
Computational Methods for Fundamental Studies Of Plasma ProcessesNing, N. / Dolgonos, G. / Morscheidt, W. / Michau, A. / Hassouni, K. / Vach, H. et al. | 2007
- 250
-
Induced Rayleigh and Hyper‐Rayleigh Spectra Pair HyperpolarizabilityBancewicz, Tadeusz et al. | 2007
- 257
-
Spin‐Orbit Coupling Effects in Di‐Hydrides of Third‐Row Transition ElementsKoseki, Shiro et al. | 2007
- 268
-
Approximate Procedures in Multireference Perturbation Theory: Successes and Limitations.McDouall, Joseph J. W. / Robinson, David et al. | 2007
- 292
-
A Dynamically Adaptive Refinement in Muliresolution Multiwavelet Basis for Dynamical Quantum WavefunctionsSekino, Hideo / Hamada, Shinji et al. | 2007
- 296
-
Molecular Dynamics and Monte Carlo Simulations of Organic Compounds Adsorbed on Ice SurfacesPicaud, S. / Hoang, P. N. M. / Partay, L. B. / Hantal, G. / Jedlovszky, P. et al. | 2007
- 308
-
On The Frontier Bond Location In The QM/MM Description Of Peptides And Proteins.Loos, Pierre‐François / Assfeld, Xavier et al. | 2007
- 316
-
The Linear and Non‐Linear Optical Properties of Some Noble Gas CompoundsPapadopoulos, Manthos G. / Avramopoulos, Aggelos et al. | 2007
- 329
-
Vibrational Analysis from Quantum Mechanic Molecular Dynamics TrajectoriesCarbonniere, Philippe / Dargelos, Alain / Pouchan, Claude et al. | 2007
- 337
-
Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot ApplicationsManohar, Prashant Uday / Pal, Sourav et al. | 2007
- 345
-
The Electronic Flux in Chemical Reactions. Insights on the Mechanism of the Maillard ReactionFlores, Patricio / Gutiérrez‐Oliva, Soledad / Herrera, Bárbara / Silva, Eduardo / Toro‐Labbé, Alejandro et al. | 2007
- 350
-
Multi‐scale simulations for materials and life sciencesCastet, Frédéric / Champagne, Benoît / Nakano, Masayoshi / Takahashi, Hideaki et al. | 2007
- 379
-
Recent Progress In The Computation Of Non Linear Optica Properties of Chiral SystemsRizzo, Antonio et al. | 2007
- 389
-
Theoretical Approach to Large Two‐Photon Absorption Cross Section in Extended π‐Conjugated SystemsOhta, Koji / Kamada, Kenji et al. | 2007
- 406
-
Multiscale Modeling of Molecular MagnetsRamasesha, S. / Raghunathan, Rajamani et al. | 2007
- 416
-
Calculations of the Stabilization Energies of the Building Blocks of BiomacromoleculesHobza, Pavel et al. | 2007
- 425
-
Applications of B3LYP Method for Enzyme Reactions: Reduction by Cytochrome c Oxidase and Ubiquinol Oxidation by Cytochrome ComplexYoshioka, Yasunori et al. | 2007
- 437
-
Directional Aspects of Swift Ion Stopping in a Proto‐Biological Molecule: FormaldehydeSabin, John R. / Trujillo, Remigio Cabrera / Chadderton, L.T. / Öhrn, N. Yngve / Deumens, Erik et al. | 2007
- 448
-
Highly Compact Wavefunctions for Four‐Body SystemsHarris, Frank E. et al. | 2007
- 460
-
Coherent‐States Dynamics: A Tribute to N. Yngve ÖhrnMorales, Jorge A. et al. | 2007
- 474
-
Similarities and Differences Between Silicon and Carbon Nanostructures: Theoretical PredictionsZdetsis, Aristides D. et al. | 2007
- 481
-
A Unifying View of Computational ElectrochemistryBieniasz, L. K. et al. | 2007
- 487
-
Recent Advances in the Theory of Zagreb IndicesNikolic, Sonja et al. | 2007
- 491
-
COBRAMM: A Tunable QM/MM Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular SystemsAltoè, Piero / Stenta, Marco / Bottoni, Andrea / Garavelli, Marco et al. | 2007
- 506
-
Towards Understanding Different Spatial and Temporal ScalesZerbetto, Francesco et al. | 2007
- 513
-
Simulation of Proton Transfer Processes and Excited‐State Properties in Proteins with QM/MM MethodsElstner, M. / Hoffmann, M. / Wanko, M. et al. | 2007
- 520
-
Computer Simulation of Liquid Crystal Materials: From Generic to Specifically Decorated Molecular ModelsZannoni, Claudio et al. | 2007
- 526
-
Bioexcimers as Precursors of Charge Transfer and Reactivity in PhotobiologySerrano‐Andrés, Luis / Merchán, Manuela / Roca‐Sanjuán, Daniel / Olaso‐González, Gloria / Rubio, Mercedes et al. | 2007
- 533
-
Controlled Intersubband Population Dynamics in a Semiconductor Quantum WellPaspalakis, Emmanuel / Simserides, Constantinos / Terzis, Andreas F. et al. | 2007
- 541
-
Laser‐Induced Dynamical Chirality and Intramolecular Energy Flow in the CH ChromophoreThanopulos, Ioannis et al. | 2007
- 552
-
High‐energy Quantum Dynamics in Ultra‐Intense Laser PulsesMüller, Carsten / Mocken, Guido R. / Hatsagortsyan, Karen Z. / Keitel, Christoph H. et al. | 2007
- 560
-
Ab Initio Many‐Electron Calculation of Hyperfast Time‐Resolved Coherent Excitation and Decay Of Polyelectronic AtomsNicolaides, Cleanthes A. / Mercouris, Theodoros / Komninos, Yannis et al. | 2007
- 570
-
Tomographic Imaging of Molecular Orbitals in Length and Velocity Formvan der Zwan, Elmar V. / Lein, Manfred et al. | 2007
- 576
-
Laser Control of Wavepacket Photodissociation and Photoisomerization Dynamics in Isolated MoleculesGonzález, Leticia / Rozgonyi, Tamás / Ambrosek, David / Pérez‐Hernández, Guillermo et al. | 2007
- 586
-
Two‐Step Fuzzy Multicriteria Ranking of Whole Cells Immobilization Methods for Biosensor/Biocatalyst Selection/SynthesisBatzias, Fragiskos et al. | 2007
- 596
-
Mathematical Characterization of DNA Sequences—Towards New DirectionsNandy, A. et al. | 2007
- 603
-
Reducing Spatial Data Complexity for Classification ModelsRuta, Dymitr / Gabrys, Bogdan et al. | 2007
- 614
-
Experimental Structural Studies of Solutes in Aqueous SolutionPersson, Ingmar et al. | 2007
- 621
-
Coupling MD Simulations and X‐ray Absorption Spectroscopy to Study Ions in SolutionMarcos, E. Sánchez / Beret, E. C. / Martínez, J. M. / Pappalardo, R. R. / Ayala, R. / Muñoz‐Páez, A. et al. | 2007
- 627
-
Graph‐Based Improvement of Edit Distance AttacksCaballero‐Gil, P. / Fúster‐Sabater, A. et al. | 2007
- 636
-
Equation‐of‐State Model for Temperature‐Responsive Polymers with Tunable Response OnsetManias, E. / Kisselev, Alexei M. et al. | 2007
- 652
-
Computer Design of Copolymers with Desired Functionalities: Microphase Separation in Diblock Copolymers with Amphiphilic BlockKhokhlov, Alexei R. / Kriksin, Yury A. / Erukhimovich, Igor Ya. / Khalatu, Pavel G. et al. | 2007
- 659
-
Simulation‐Based Evolutionary Method in Antenna Design Optimization for WLAN and Wireless Communication ApplicationsLi, Yiming / Yu, Shao‐Ming / Kuo, Yi‐Ting / Li, Yih‐Lang et al. | 2007
- 671
-
Evolutionary Estimation of Diffusion Models in Multi‐Generation NAND Flash Memory Using Genetic AlgorithmLi, Yiming / Chiang, Su‐Yun / Liou, Kuen‐Ying et al. | 2007
-
Front Matter for Volume 963| 2007
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Back Matter for Volume 963| 2007