| Sample search results for: ab initio multiconfiguration |
| 1 | Dec 2, 3, 4, 2009 Theory days | ||
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Summary: /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... from Ab Initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations 11:00 - 11... :00 - 16:00 : F. Gatti (Univ. Montpellier II, Montpellier) Quantum Dynamics with the ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 2 | Dec 2, 3, 4, 2009 Theory days | ||
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Summary: /laser irradiation Ab initio methods Time dependent DFT Direct/indirect mechanisms Effects of solvent ... Contact : P... Bruxelles, Bruxelles) Ionization and charge transfer in DNA from Ab Initio and hybrid quantum mechanics... , Montpellier) Quantum Dynamics with the Multi-Configuration ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 3 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete Active Space... Approximation LSDA Local Spin Density Approximation MBPT Many-body Perturbation Theory MCSCF ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 4 | Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory | ||
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Summary: ), and the paramagnetic spin-orbit (PSO) operator. 'In early ab initio calculations of the indirect nuclear spin... -Fock level. The early ab initio calculations of J , were therefore discouraging. Later applications where a... -spin cou- pling constants can be calculated accurately using ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 5 | Radiation Physics and Chemistry 68 (2003) 301305 Relativistic multiconfiguration method in low-energy | ||
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Summary: in calculations allows for taking into account dynamic effects in a precise ab initio manner through the ðN þ 1Þ... Radiation Physics and Chemistry 68 (2003) 301305 Relativistic multiconfiguration method in low... multiconfiguration method. The correlation effects responsible for target polarization are ... |
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Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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Collection: Physics |
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| 6 | Cluster structures within Fermionic Molecular Dynamics T. Neff, H. Feldmeier | ||
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Summary: a 15% correction to the ab-initio correlated two-body interaction. Figure 1. The effective interaction... and multiconfiguration calculations. The same effective interaction derived from realistic inter- actions by means... then also be used in a multiconfiguration calculation (MC) where the projected Hamiltonian is diagonalized |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 7 | Solutions of the Multiconfiguration Equations in Quantum Chemistry | ||
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Summary: (this is an "ab initio" theory), it might be thought that very accurate results could be obtained... Solutions of the Multiconfiguration Equations in Quantum Chemistry Mathieu LEWIN Abstract... The multiconfiguration methods are the natural generalization of the well-known Hartree-Fock theory for atoms |
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Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise |
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Collection: Mathematics |
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| 8 | INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 38 (2005) 28592869 doi:10.1088/0953-4075/38/16/001 | ||
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Summary: core polarization and the electroncorrelation effects, by using an ab initio approach... allows for taking into account dynamic effects in a precise ab initio manner through the (N + 1)-electron... multiconfiguration method in low-energy scattering of electrons from argon atoms P Syty ... |
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Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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Collection: Physics |
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| 9 | Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom | ||
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Summary: 885 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom A. L. A... in the lNl' configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs... . Computational method For interpreting ab initio the hyperfine ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 10 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 41, 729-731 (1992) The Second-Order Energy Contribution from the | ||
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Summary: -0243/20). Bibliography [l] D. R. Salahub, in Ab Initio Methods in Quantum Chemistry Part II, Advances in Chemical Physics... energy function for a multiconfiguration self-consistent field (MCSCF) wave function. The calculations... of the multiconfiguration spin-orbit response method re- cently presented in ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 11 | A rigorous upper bound energy for the unitary coupled electron pair approximation method | ||
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Summary: ; accepted 13 December 1990) Hoffmann and the author recently developed an ab initio quantum chemistry method... -extensive energies, (ii) admits a multiconfigurational reference function, and (iii) can be as computationally... the (multiconfigurational) reference wave function, IO>= Will) (2) expressed in ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 12 | Importance Truncated No-Core Shell Model Institut fur Kernphysik, TU Darmstadt, Schlossgartenstr. 9, 64289 Darmstadt, Germany | ||
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Summary: , Schlossgartenstr. 9, 64289 Darmstadt, Germany One of the most universal tools for the ab initio so- lution... expansion of the target state, = - | H |ref - ref . In the framework of multiconfigurational perturbation |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 13 | ON THE COMPUTATION OF EXCITED STATES WITH MCSCF MATHIEU LEWIN | ||
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Summary: . 69 (1987), 399446. [13] R. Shepard, The multiconfiguration self-consistent field method. Ab initio... to the conference "Mathematical Methods for Ab Initio Quantum Chemistry" at Nice (FRANCE) in November 2005, where... applications in electronic structure calculation. ... |
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Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise |
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Collection: Mathematics |
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| 14 | ON THE COMPUTATION OF EXCITED STATES WITH MCSCF MATHIEU LEWIN | ||
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Summary: . 69 (1987), 399446. [13] R. Shepard, The multiconfiguration self-consistent field method. Ab initio... to the conference "Mathematical Methods for Ab Initio Quantum Chemistry" at Nice (FRANCE) in November 2005, where... applications in electronic structure calculation. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 15 | Publications, Trygve Helgaker 1. T. U. Helgaker, | ||
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Summary: electron diffraction. Normal coordinate analysis and ab initio molecular orbital calculations... , T. Helgaker, and P. R. Taylor, Gaussian basis sets for high-quality ab initio calculations, J. Phys... and B. Klewe, Effect of the crystalline environment on molecular geometries--an ab ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 16 | Relativistic electronic structure of the Sr2 molecule Svetlana Kotochigovaa | ||
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Summary: dipole moments of the Sr2 molecule using an ab initio relativistic configuration interaction valence bond... calculations an ab initio nonrelativistica Electronic mail: skotochigova@nist.gov. THE JOURNAL OF CHEMICAL... . We apply ab initio relativistic configuration ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 17 | This dissertation presents the results of theoretical investigations of the electron distribu-tion in crystals. Electronic and magnetic properties can be investigated using the theory | ||
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Summary: of advanced ab initio quantum chemical methods that accu- rately describe the electron distribution... in this material. Ab initio calculations have been performed to clarify the character of the ground state... . Multiconfigurational N-electron wave functions are calculated for a series ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 18 | MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis- | ||
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Summary: ,University of Oslo, P.O. Box 1033Blindern, N-0315 Oslo,Norway Ab initio calculations of all indirect spin... results is estimated and their values are compared with recent experimental data. Ab initio calculated... accurate and provide informationnot availablefrom experiment. KEY WORDS NMR; I4N;I5N; "F; ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 19 | Nonrelativistic ab initio calculation of the interaction potentials between metastable Ne atoms S. Kotochigova | ||
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Summary: Nonrelativistic ab initio calculation of the interaction potentials between metastable Ne atoms S... ; published 17 March 2000 We compute nonrelativistic ab initio electronic potential surfaces for two... is used to calculate non-relativistic ab initio electronic ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 20 | MCDHF calculations of the electric dipole moment of radium induced by the nuclear Schiff moment | ||
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Summary: requires atomic form factors which can be provided only by an ab initio atomic the- ory. Several... , 2009) The multiconfiguration Dirac-Hartree-Fock theory (MCDHF) has been employed to calculate... be evaluated in a converged series of multiconfiguration expansions. PACS numbers: 11.30.Er,21.10.Ky,24.80.+y |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 21 | REGULAR ARTICLE Spinorbit ab initio study of two low-lying states | ||
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Summary: ) states using an ab initio SO method based on multiconfigurational wave function. The multistate complete... be used to assess the performance of the ab initio SO method based on a multiconfigurational wave function... REGULAR ARTICLE Spinorbit ... |
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Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology |
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Collection: Chemistry |
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| 22 | Relativistic prediction of the ground state of atomic Lawrencium J.-P. Desclaux and B. Fricke (*) | ||
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Summary: advantage of working ab initio in the intermediate coupling scheme and thus to allow convergence to a well... Table are strong relativistic effects on the outermost 7p1/2 orbital. Multiconfiguration Dirac... of these correlation effects partially into account, we have used the multiconfiguration Dirac- Fock ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 23 | JOURNAL DE PHYSIQUE Colloque C9, supplBment au n012, Tome 48, dkcembre 1987 | ||
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Summary: accurate values for n=l and n=2 level energies in heavy heliumlikeions by ab initio Multiconfiguration... on a complete Multiconfiguration Dirac-Fock calculation of ls2 2s and ls2 2p level energies in the lithium |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 24 | 6930 Journal of the American Chemical Society 1 100:22 / October 25, 1978 Low-Lying Electronic States of Unsaturated Carbenes. | ||
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Summary: -23-26Bauschlicher et a1.,17,23.24326,29and Harding and Goddard*' have carried out careful ab initio * Cdrnille dnd... the body of earlier ab initio and semiempirical work in which the highly correlated `AIstate was not well... s e m i e m p i r i ~ a l ~ ~ - ~ land ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 25 | COMPARISON BETWEEN MAGNETIC-HYPERFINE-STRUCTURE PARAMETERS IN ScI AND TiI | ||
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Summary: Sc et Ti sont respectivement 1,07 et 1,05. Abstract. 2014 Ab initio calculations of the second... , in order to understand the discrepancy between (XTi and (Xgo we performed ab initio evaluations... order effects, the ab initio evalua- tions of cx for Sc and Ti lead ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 26 | Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta | ||
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Summary: and accurate determination of minimum energy reaction-paths for small polyatomic molecules using ab initio... , energy gradients and force-constants, V, G and F, can be routinely calculated by ab initio molecular... for the reaction coordinates, s. Such a potential describes - within the validity of the ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 27 | Volume191,number6 CHEMICALPHYSICSLETTERS 17April 1992 The magnetic hyperpolarizability anisotropy of the neon atom | ||
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Summary: study of A~/for the neon atom at the ab initio level. We use highly correlated multiconfiguration self... . [1-4], and refer- ences therein). Ab initio calculations of the mag- netic hyperpolarizability tensor... ]. In their analysis the static values of Aq are obtained from a mixture of ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 28 | Complete Active Space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine structure constants of the gold atom | ||
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Summary: . INTRODUCTION Ab initio calculations of atomic properties can now be performed routinely, both in the framework... , which constitute the dominant correction to all ab initio calculations based on the central... Complete Active Space multiconfiguration Dirac-Hartree-Fock calculations of ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 29 | The Multiconfiguration Methods in Quantum Chemistry | ||
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Summary: the model contains no empirical parameter (this is an ''ab initio'' theory), one may think that very... The Multiconfiguration Methods in Quantum Chemistry Mathieu LEWIN CEREMADE, CNRS UMR 7534... mail : lewin@ceremade.dauphine.fr Abstract The multiconfiguration methods are the natural generalization |
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Source: Mathematical Physics Preprint Archive |
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Collection: Mathematics |
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| 30 | Frequency dependent hyperpolarizabilities of polyynes Michal Jaszuhski,a) Poul Jdrgensen, and Henrik Kochb) | ||
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Summary: January 1993) Ab initio calculations have been performed for the static and dynamic polarizability... hyperpolarizability. Both ab initio and semiempirical meth- ods have been used to calculate nonlinear dipole hyperpo... , 2, 3, 4, and references therein. We here describe ab ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 31 | 8 September1995 ChemicalPhysicsLetters243 (1995)144-150 | ||
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Summary: and discussed. The calculated ab initio values of the parameters have been obtained using multiconfiguration... equivalent nuclei. 2. Ab initio calculations We have here used multiconfiguration SCF refer- ence functions... made in the ab ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 32 | Precision measurement of the lifetime of the 1s2s 3 S 1 metastable level in heliumlike O 61 J. R. Crespo Lo pezUrrutia, 1 P. Beiersdorfer, 1 D. W. Savin, 2 and K. Widmann 1 | ||
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Summary: .0977 Å. This value was re vised in many subsequent ab initio calculations @7--11#. Some of those... different treatments of negative energy states and correlation in multiconfiguration DiracFock calculations... in EBIT remained trapped for many seconds after the electron beam was turned off @16--18#. In the ... |
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Source: Savin, Daniel Wolf - Columbia Astrophysics Laboratory, Columbia University |
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Collection: Physics |
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| 33 | Precision measurement of the lifetime of the 1s2s 3 S1 metastable level in heliumlike O6 | ||
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Summary: in many subsequent ab initio calculations 711 . Some of those predictions e.g., Ref. 9 are only by... of negative energy states and correlation in multiconfiguration Dirac-Fock calculations. S1050-2947 98 05307... 18 . In the ab- sence of the electron beam, the fluorescent decay of meta- stable levels can ... |
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Source: Savin, Daniel Wolf - Columbia Astrophysics Laboratory, Columbia University |
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Collection: Physics |
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| 34 | Truhlar Group ResearchTruhlar Group Research Snapshot of research on Oct. 2, 2003Snapshot of research on Oct. 2, 2003 | ||
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Summary: Orbital (GHO) method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics Pu #12... : Multi-Configuration Molecular Mechanics y1 y2 H = y1 H y1 H12 H12 y2 H y 2 Ê Ë ÁÁ ^ ¯ ~~ = V1 MM V12 V12... V2 MM Ê Ë Á Á ^ ¯ ~ ~ A + BC Æ AB + C valence bond configuration molecular ... |
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Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota |
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Collection: Chemistry |
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| 35 | Delocalized and Correlated Wave Functions for Excited States in Extended Systems | ||
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Summary: Stoyanova #12;Front cover: The ab initio energy bands associated with the two lowest electron states... based theoretical approaches . . . . . . . . . . . . . . . 29 2.2.1 Multiconfigurational Self... . . . . . . . . . . . . . . . . . . . . . . . . 62 3.2.3 Computation of HIJ ab and SIJ ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 36 | Exotic Nuclear Structures and Reactions from an Ab Initio Perspective | ||
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Summary: Exotic Nuclear Structures and Reactions from an Ab Initio Perspective Hans Feldmeier GSI Darmstadt... ;Modern Nuclear Structure Ab Initio Nordic Winter Meeting on FAIR Physics - 3 Ab Initio : from... ;Modern Nuclear Structure Ab ... |
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Source: Feldmeier, Hans - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 37 | Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko | ||
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Summary: Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 38 | Volume 162,number 43 CHEMICAL PHYSICS LETTERS 20 October 1989 ACCURATE CALCULATIONS OF THE DYNAMIC DIPOLE POLARIZABILITY OF N2. | ||
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Summary: with the experimental values [ 19,221 as well as with the best previous ab initio calculations. The RAS-L calculations... DIPOLE POLARIZABILITY OF N2. A MULTICONFIGURATIONAL LINEAR RESPONSE STUDY USING RESTRICTED ACTIVE SPACE... polarizability of N2is calculated using multiconfigurational linear response ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 39 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 40 | Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor | ||
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Summary: ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- cause ab initio calculation of potential surfaces are gen- erally expensive... and that rules based on these models may be misleading ... |
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Source: Zare, Richard N. - Department of Chemistry, Stanford University |
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Collection: Chemistry |
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| 41 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 42 | The intermolecular vibrations of the NO dimer A. L. L. East, A. R. W. McKellar, and J. K. G. Watson | ||
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Summary: T ab initio calculations, to locate the four low frequency intermolecular vibrational modes of (NO)2... of the intermolecular modes of (NO)2 by employing these data together with results from a new high-level ab initio... Waals stretching motions, respec- tively. IV. AB ... |
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Source: East, Allan L. L. - Department of Chemistry and Biochemistry, University of Regina |
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Collection: Chemistry |
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| 43 | of the weighting function, eq 10. The error is at its highest at x = 0 due to the little weight given to this end when k I0. | ||
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Summary: to an ab initio surface which is generated locally as the walking proceeds. Introduction The development... of ab initio molecular gradient techniques'+ has made it much more feasible to examine theoretically... ,',* ab initio analytical gradients can be used to ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 44 | Int. J. Mol. Sci. 2003, 4, 143-157 International Journal of | ||
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Summary: of DFT against high-level ab initio methods and experimental data. For each molecule, the Karplus curve... has been evaluated at the three computational levels. The comparisons with ab initio methods indicate... been calculated rou- tinely for a vast range of systems [57]. By contrast, ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 45 | 12August 1994 Chemical Physics Letters 226 ( 1994) I-10 | ||
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Summary: a complete ab initio nuclear magnetic resonance spectrum. All parameters in the spin Hamiltonian have been... . In recent years, there has been an increased interest in the ab initio calcu- lation of nuclear shieldings... gauges for localized orbitals) [ 1,2], the LORG The accuracy of ab ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 46 | Published: January 27, 2011 r 2011 American Chemical Society 1264 dx.doi.org/10.1021/jp109456v |J. Phys. Chem. A 2011, 115, 12641271 | ||
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Summary: the multiconfigurational SO ab initio method. The crossing point, important for determining the branching ratio... is adequate for the multiconfigurational ab initio calculations. The Tv values of SO coupled states are 1E (3... of CF3Br are obtained using the multi- ... |
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Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology |
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Collection: Chemistry |
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| 47 | An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2H4 | ||
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Summary: An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2... Different levels of ab initio theory are used to calculate geometries, vibrational frequencies, and energies... with experiment. The ab initio normal modes for the ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 48 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 49 | ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION | ||
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Summary: an ab-initio method which is multi-configurational and variational. In this first application, we made... ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM J... matrix approach to Gutzwiller method, we present a formalism to treat ab-initio multiband Tight |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 50 | dipole and the relative orientation of the screw axis related molecules. small chance of success. | ||
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Summary: the effect of the lattice constraints on the activation energy, we first perform ab initio multiconfiguration... page. Hydrogen Abstraction from a Diamond Surface. Ab Initio Quantum Chemical Study with Constrained... step in the mechanism of low-pressurediamond growth by chemical vapor ... |
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Source: Brenner, Donald W. - Department of Materials Science and Engineering, North Carolina State University |
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Collection: Materials Science |
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| 51 | Quantum structural methods for atoms and molecules 1907 Quantum structural methods for atoms and molecules | ||
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Summary: configuration mixing B3.1.4.1 The multi-configuration wavefunction In most of the commonly used ab initio... of light's electromagnetic radiation). B3.1.1.4 Summary In summary, computational ab initio quantum... and wavefunctions with reasonable accu- racy? As a scientific tool, ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 52 | Permanent electric dipoles and -doubling constants in the lowest 1 states of RbCs | ||
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Summary: on the Stark induced e-f mixing in the 4 1 state of the 85 Rb133 Cs molecule, as well as the ab initio... of the Hund's a-coupling scheme by means of the many-body multipartitioning perturbation theory. The ab initio... - tion through a semiempirical spin-orbit pseudopotential. In the present paper, we report ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 53 | J.Org. Chem. 1989,54, 2931-2935 Electronic Factors Influencing the Activation Barrier of the Diels-Alder | ||
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Summary: -Alder Reaction. An Ab Initio Study 2931 Robert D. Bach,* Joseph J. W. McDouall, and H. Bernhard Schlegel... of Chemistry, Mercy College of Detroit, Detroit, Michigan 48219 Receiued February 9, 1989 Ab initio molecular... . Semiempirical calculations favor an asynchronous pathway3while ab ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 54 | Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended | ||
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Summary: Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular... February 25, 2003 In ab initio molecular dynamics, whenever information about the potential energy surface... advances for both approaches are discussed. Key Words : ... |
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Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University |
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Collection: Chemistry |
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| 55 | Corrections to the mean-field model are needed to describe the instantaneous Coulombic interactions among the electrons. This is achieved by including more than one Slater | ||
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Summary: to keep in mind when planning to carry out an ab initio calculation. Under certain circumstances (e... are that this growth pattern will continue, so ab initio quantum chemistry will likely have an even larger impact... ), the wavefunction must be described in a multiconfigurational ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 56 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 57 | On the tripletsinglet energy gap of acetylene Hung Thanh Le | ||
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Summary: days of ab initio molecular orbital calculations,58 theory has already predicted the first triplet... 25 820 cm 1 , a value inconsistent with ab initio MO results. In a following and more extensive... , namely, i theoretically, there might be some shortcomings of ab ... |
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Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven |
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Collection: Chemistry |
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| 58 | 30 August 1996 CHEMICAL ELSEVIER Chemical Physics Letters 259 (1996) 199-203 | ||
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Summary: Received 25 March 1996; in final form 14 June 1996 Abstract The results of ab initio calculations, using... - using ab initio methods. 55000- .~ 2. Theoretical methods ~ 2.1. Atomic basis sets and treatment... this species is results of high-level ab initio ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 59 | Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) Approach. Applications to Infra-red | ||
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Summary: interference effects). #12;Quantum dynamics · Necessity to have, first, the ab initio data, for instance... Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) Approach. Applications... orbitals. #12;Multi-Configuration Time Dependent Hartree · MCTDH package of Heidelberg: see http |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 60 | JOURNAL DE PHYSIQUE IV ColloqueCY, supplkmentau Journal de Physique 111, Volume 4, novembre 1994 | ||
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Summary: an important test for both ab initio theory and parametrizations. A heuristic inclusion of the Coulomb... the Fano parameters calculated using the multichannel multiconfiguration Dirac-Fock method are in good... for isolated resonances. We have used the multichannel multiconfiguration Dirac-Fock(MMCDF) ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 61 | p-Phenylbisphosphinidene and Its Carbene and Nitrene Analogues: An ab Initio Study Michaela Flock, Kristine Pierloot, Minh Tho Nguyen,* and Luc G. Vanquickenborne | ||
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Summary: p-Phenylbisphosphinidene and Its Carbene and Nitrene Analogues: An ab Initio Study Michaela Flock... theoretically investigated. Ab initio studies of phenylphosphinidene14,15 found * Author to whom correspondence... to provide some elements of answers to these questions, high level ab ... |
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Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven |
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Collection: Chemistry |
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| 62 | ThermochemicalThermochemical Kinetics, EnvironmentalKinetics, Environmental Dynamics, PlanetaryDynamics, Planetary and Earth Sciencesand Earth Sciences,, | ||
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Summary: ) · semiempirical valence-bond theory · ab initio multi-configuration self-consistent field theory #12;MCMM... space (not real space) · Standard molecular mechanics (MM) fails to describe reactions. · Multi-configuration |
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Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota |
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Collection: Chemistry |
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| 63 | General Introduction 'The elegant equation, devised by Erwin Schrodinger in 1926 to describe the unfold- | ||
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Summary: . The method, developed in this research makes use of a non-orthogonal ab initio tight-binding model... and controlled manner. While for molecular systems the ab initio correlated electronic wave function can be rou... , the cluster model is most often combined with an accurate ab ... |
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|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 64 | Local correlation in the virtual space in multireference singles and doubles configuration interaction | ||
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Summary: It is well known that the cost of ab initio quantum chem- istry calculations scale very poorly with the size... practical multireference CC or MP theory is still not available. As a result, CI is still the ab initio... - forwardly used with multiconfigurational reference states. Although ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 65 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 66 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 67 | 2 October 1998 Z .Chemical Physics Letters 295 1998 129134 | ||
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Summary: 2 October 1998 Z .Chemical Physics Letters 295 1998 129134 Accurate ab initio energetics... periodic DFT and the embedded cluster ad- .sorbate and a few surface atoms , within explicit ab initio... -adsorbate interactions, but small enough to allow high-level ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University; Wang, Yan Alexander - Department of Chemistry, University of British Columbia |
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Collection: Chemistry ; Materials Science |
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| 68 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
|
Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 69 | TERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XIX, 207-216 (1981') The Coupled-ClusterMethod with a Multiconfiguration | ||
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Summary: ca1cu]a~ionson c1osed-shell systems and actually applied the resu]ting equations in an ab initio... -ClusterMethod with a Multiconfiguration Reference State MIT BANERJEEAND JACK SIMONS;!< Department ot Chemistry, University ot Utah, Salt... a multiconfiguration reference stale. This extension permits ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 70 | Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method | ||
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Summary: fundamentally multi-configurational. Therefore it is not surprising that ab-initio single-determinant based... epl draft Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio... or YMnO3 exhibit a very good accuracy compared either to the best ab ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 71 | Theoretical framework 2.1 The embedded cluster model | ||
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Summary: either the ab initio model potential (AIMP) method developed by Barandiar´an and Seijo [8, 9, 10] or so... alignment. Over the last years ab initio quantum chemical calculations applied to embedded clus- ter models... open-shell structure requires in most of the cases the use of a ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 72 | Local Electronic Structure around a Single Kondo Impurity | ||
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Summary: by the background conduction electrons. Ab initio correlated wave function calculations for the embedded cluster... constrains the impurity level to be singly occupied. In this work, we report ab initio, correlated many... ) xc ) Exc[F] F - Exc[FI] FI (5) ion ) ion II (6) Nano Lett., Vol. 6, No. 6, 2006 1147 ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 73 | Laser Photolysis of Matrix-Isolated Methyl Nitrate: Experimental and Theoretical Characterization of the Infrared Spectrum of Imine | ||
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Summary: and otherwise with vibrational frequencies determined using ab initio quantum chemical calculations of suspected... and tabulated in Tables 1 and 2, we performed ab initio quantum mechanical calculations on isomers having... analytical gradients with polarized split-valence basis sets (6-311++G**) at three ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 74 | Study of KrO-and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and | ||
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Summary: Study of KrO- and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio... be extracted from the spectra and compared to ab initio calculated interaction potentials of these species... in conjunction with ab initio calculations has been ... |
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Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 75 | J. Phys. Chem. 1991, 95, 1017-1029 1017 FEATURE ARTICLE | ||
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Summary: . The Multiconfiguration Wave Function. In most of the commonly used ab initio quantum chemical methods,' one forms a set... of ab initio quantum chemistry. Nor does it offer a shoppinglist of estimatesfor the accuraciesof its... are not conversant with the jargon of ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 76 | Optical rotation studied by density-functional and coupled-cluster methods | ||
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Summary: (MCSCF) [7] levels for many years, the first ab initio calculations of optical rotation appeared only... are usually measured for rather large molecules, which until recently have not been ac- cessible to ab initio... compare the performance of some common density functionals with the results of high-level ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 77 | MOLECULES IN GROUND AND EXCITED STATES -AB INITIO MOLECULAR DYNAMICS AS A COMPUTATIONAL | ||
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Summary: MOLECULES IN GROUND AND EXCITED STATES - AB INITIO MOLECULAR DYNAMICS AS A COMPUTATIONAL TOOL... -Mercator-Universit¨at Duisburg, D 47048 Duisburg, Germany E-mail: theobuss@uni-duisburg.de The results of two ab initio molecular... - siderably. Ab initio molecular ... |
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Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
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Collection: Physics |
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| 78 | Mathieu LEWIN Departement de Mathematiques Tel. (+33) 1 34 25 66 15 | ||
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Summary: "Mathematical Methods for Ab Initio Quan- tum Chemistry", Nice (FRANCE), Nov. 2005. DOI. 4 #12;[5] M. Lewin... Equations, Guanajuato (Mexico), Dec. 5-9, 2005. Conference Mathematical Methods for Ab Initio Quantum... multiconfiguration approach for excited states. J. Comput. Phys., ... |
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Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise |
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Collection: Mathematics |
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| 79 | Computing Electronic Structures: a New Multiconfiguration Approach for | ||
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Summary: Computing Electronic Structures: a New Multiconfiguration Approach for Excited States ´Eric CANC... `ES a,b,, Herv´e GALICHER a & Mathieu LEWIN b,a aCERMICS, ´Ecole Nationale des Ponts et Chauss´ees, 6... , Solutions of the Multiconfiguration Equations in Quantum Chemistry, Arch. Rat. Mech. Anal. 171 (2004) 83 |
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Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise |
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Collection: Mathematics |
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| 80 | Parabolic laws of the surrounded-atom model from ab initio calculations on clusters | ||
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Summary: 121 Parabolic laws of the surrounded-atom model from ab initio calculations on clusters A... de calculs ab initio MO-CI sur des petits agrégats, nous montrons que ces lois paraboliques ont un... alloys, via parabolic laws which are functions of the local concentration. In this paper, using ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 81 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 82 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 83 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 84 | Density Functional and ab Initio Investigation of CF2ICF2I and CF2CF2I Radicals in Gas and Solution Phases | ||
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Summary: solvent are performed using the density functional theory (DFT) and multiconfigurational ab initio methods... calculations. In addition, we have also performed multiconfigurational ab initio calculations for com- parison... , for the radical, the ... |
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Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology |
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Collection: Chemistry |
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| 85 | Dynamics of the O( ) + HCl reaction on the | ||
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Summary: Dynamics of the O( ) + HCl reaction on the electronic state: A new ab initio potential energy... correction (MR-CI+Q) using the Dunning cc-pVTZ one-electron basis sets. The ab initio energies thus obtained... to a collinear O-H-Cl geometry [2225]. In 1989, the ab ... |
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Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University |
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Collection: Chemistry |
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| 86 | Volume 173,number 2,3 CHEMICAL PHYSICS LETTERS 5October1990 Integration of the classical equations of motion | ||
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Summary: for calculating classical trajectories on molecular ab initio potential energy surfaces is presented... be obtained from ab initio electronic structure calculations [ 11.The traditional approach is to calculate... -order Taylor expansions of the ab initio surface. The ... |
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Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
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Collection: Physics ; Chemistry |
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| 87 | Nuclear Structure based on Correlated Realistic Nucleon-Nucleon Potentials | ||
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Summary: -relativistic) quantum many-body problem ab initio, i.e., without introducing further approx- imations. So far, ab initio... of realis- tic nucleon-nucleon interactions while staying as close as possible to an ab initio treatment... the rather phenomenological ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 88 | Xin Chen1, Yinghua Wu2 and Victor S. Batista Department of Chemistry, Yale University, New Haven, CT 06520-8107 | ||
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Summary: -state intramolecular proton transfer in 2-(2'- hydroxyphenyl)-oxazole (HPO), as modeled by an ab initio 35-dimensional... of Chemistry, Georgia Institute Technology. Funding: NSF, NIH, DOE, BSF #12; Multiconfigurational time |
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Source: Maryland at College Park, University of - Institute for Phyical Science and Technology, Weather and Chaos Project |
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Collection: Physics ; Geosciences |
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| 89 | Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein | ||
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Summary: of the properties of biological chromophores with ab initio methods using the model GFP chromophore, 4... .17 No ab initio calculations have been reported so far to resolve this disagreement between... between polarizable effective fragments and the QM-region, are computed in preliminary ... |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 90 | ELECTRONIC STRUCTURE AND SPECTROSCOPY IN THE GAS AND CONDENSED PHASE: METHODOLOGY AND APPLICATIONS. | ||
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Summary: dipoles through the two level self-consistent iterative procedure. Here is the ab initio wavefunction, µ... is a set of induced dipoles, F is the force due to the ab initio wavefunction and Fµ is the force due... -additive - interactions. A detailed comparison of EFP with ab ... |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 91 | Ab initio fully relativistic calculations of x-ray spectra of highly charged ions S. Kotochigova,1 | ||
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Summary: use an ab initio multiconfiguration Dirac-Fock-Sturm method MDFS combined with a second... Ab initio fully relativistic calculations of x-ray spectra of highly charged ions S. Kotochigova,1... and applied an ab initio fully relativistic method for ... |
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Source: Kotochigova, Svetlana - Department of Physics, Temple University |
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Collection: Physics |
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| 92 | Towards Ab Initio Nuclear Structure Calculations Based on Realistic NN-Potentials | ||
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Summary: Towards Ab Initio Nuclear Structure Calculations Based on Realistic NN-Potentials R. Roth1 , H... Operator Method (UCOM) provides a novel route towards ab initio nuclear structure calculations starting... on the basis of high- precision nucleon-nucleon scattering data. These potentials serve as a basis for ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 93 | http://www.mrw.interscience.wiley.com/ecc/articles/cu0024/abstract.html 1 of 1 7/27/2005 11:53 AM | ||
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Summary: cluster Abstract We give a detailed description of recent developments in reduced scaling ab initio... the various ab initio electron correlation methods are described briefly prior to describing the reduced... to the nuclei, and the third term represents the electronelectron repulsion. In ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 94 | From the NN Interaction to Nuclear Structure and Reactions | ||
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Summary: , 34 Si, 48 Ca) ½ altogether about a 15% correction to the ab-initio potential 24 O 48 Ca16 O 40 Ca (1... and Multiconfiguration Applications · Helium, Lithium, Beryllium, Carbon isotopes, 12 C · Reactions #12;The Nucleon... surface Multiconfiguration Calculations ½ diagonalize Hamiltonian in a set of projected intrinsic ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 95 | Clusters versus Shell-Structure in Fermionic Molecular Dynamics | ||
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Summary: Ca) ½ altogether about a 15% correction to the ab-initio potential 24 O 48 Ca16 O 40 Ca (1) (r)[0] 16... · Effective correction to two-body interaction PAV, VAP and Multiconfiguration Applications · Helium isotopes... surface Multiconfiguration Calculations ½ diagonalize Hamiltonian in a set of projected intrinsic states Q |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 96 | Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach | ||
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Summary: -body multipartitioning perturbation theory was used for ab initio all-electron transition moment calculations... -valence correlations. As a result, excellent agreement between ab initio and empirical B 1 X 1 and D 1 X 1 transition... agree well enough with the experimental ones see Ref. 1, and references ... |
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|
Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 97 | 2900 J. Phys. Chem. 1991, 95, 2900-2907 Study of the 'B, and 'A, States of CH2N02vla Ultraviolet Photoelectron Spectroscopy | ||
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Summary: have been analyzed with the aid of ab initio calculations to determine the change in geometry upon... *6have presented examples in which the combination of photoelectron spectroscopy and ab initio... is consistent with a single bond, thus favoring structure 1as the ground state. Ab ... |
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|
Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley |
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Collection: Chemistry |
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| 98 | Mathieu LEWIN Departement de Mathematiques Tel. 01 34 25 66 15 | ||
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Summary: with MCSCF methods. J. Math. Chem., 44(4) :967980, 2008. Conference "Mathematical Methods for Ab Initio Quan... . Conf´erence Mathematical Methods for Ab Initio Quantum Chemistry, Nice, 18-19 Nov. 2005. Fourth... . ´Eric S´er´e. M´emoire in- titul´e "Mod`eles de type Hartree-Fock et ... |
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|
Source: Pravda-Starov, Karel - Département de Mathématiques, Université de Cergy-Pontoise |
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|
Collection: Mathematics |
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| 99 | Radiation Physics and Chemistry 68 (2003) 285289 Critical minima in elastic scattering of electrons | ||
|
Summary: Fachbereich Physik, Universit.at Kassel, Heinrich-Plett-Str. 40, D-34132 Kassel, Germany Abstract Ab initio... is calculated exactly. Target polarization is described by an ab initio potential taken from relativistic... and is taken in a numerical form from the ab ... |
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|
Source: Syty, Pawel - Department of Theoretical Physics and Quantum Informatics, Gdansk University of Technology |
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|
Collection: Physics |
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| 100 | Nuclear Structure based on Correlated Realistic Nucleon-Nucleon Potentials | ||
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Summary: theory: the ab initio description of nuclei. Several families of realistic or modern NN potentials have... the (non-relativistic) quantum many-body problem ab initio, i.e., without introducing further approx... - imations. So far, ab initio solutions utilising ... |
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|
Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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|
Collection: Physics |
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