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Sample search results for: ab initio post-hartree-fock

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1 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  and post-Hartree-Fock study, J. Comput. Chem. 15 (1994) 925. II. Csonka, G. I and Réffy, J., Density... . and Sztraka L., Density functional and post Hartree-Fock equilibrium geometries, potential energy surface... . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
2 ELSEVIER Chemical Physics 201 (1995) 1-21 Momentum profiles for open shell molecules: studies of the
 

Summary:  molecules: studies of the HOMOs of NO, 0 2 and NO 2 by electron momentum spectroscopy and SCF, post-Hartree-Fock... molecules. Mo- mentum profiles from post-Hartree-Fock methods such as multi-reference singles and doubles... of electron correlation and relaxation effects. An alternative method to the use of Hartree-Fock or ...

  

Source: Wang, Yan Alexander - Department of Chemistry, University of British Columbia

 

Collection: Chemistry

 
3 Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics
 

Summary:  )), and single point optimization and harmonic frequency calculations using DFT and post-Hartree-Fock methods... from ab initio molecular dynamics Xiaohu Li and Srinivasan S. Iyengar, Department of Chemistry, Indiana... in the protonated and hydroxide water clusters using ab initio ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
4 Empirical potential for the interaction between molecular hydrogen and graphite D. Y. Sun,1,2 J. W. Liu,1 X. G. Gong,3 and Zhi-Feng Liu1,
 

Summary:  and Gaussian based methods.14,16 More reliable results can be obtained by ab initio methods, with post-Hartree-Fock... of post-Hartree-Fock treatments for electron corre- lation effects.13,14,16 After all, the adsorption... the attractive and repulsive regions at high accuracy with ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
5 Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects
 

Summary:  accurate (hybrid) density functionals as well as post- Hartree-Fock methods for smaller systems. (c) One... ,99 Post-Hartree- Fock formalisms can currently be utilized for smaller systems with QWAIMD. An alternative... is treated using DFT, Hartree-Fock, and post-Hartree-Fock MP2 ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
6 Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base
 

Summary:  are qualitatively in agree- ment with previous Quantum Monte Carlo and post-Hartree­Fock calculations. We also... an advantage with respect to post Hartree­Fock methods whose matrices are typically significantly larger depend... for their prediction can be collected in dif- ferent categories such as post ...

  

Source: Guidoni, Leonardo - Dipartimento di Fisica, Università di Roma "La Sapienza"

 

Collection: Physics ; Biology and Medicine

 
7 Ohio University Department of Mathematics1
 

Summary:  ) is one of several quantum chemistry post-Hartree-Fock ab initio methods in the field of computational... |uij has the form; |uij = |vij + |wij |vij = ka tab ij |ab First, I knew... -electron wavefunction ­ , k, | , |a i , |ab ij ...

  

Source: Mohlenkamp, Martin J. - Department of Mathematics, Ohio University

 

Collection: Mathematics

 
8 Computational Organic Chemistry: The "Can" and "Can't" be Done with Non Supercomputers in Aromatic Chemistry.
 

Summary:  basis sets, Hartree-Fock approximation, several methods of post-Hartree-Fock calculations for describing... functions) and may go as high as N8 in several post-Hartree-Fock calculations. In addition, parallelization

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
9 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  with high-quality post Hartree­Fock calculations CCSD T and G2 . Using the PLAP functional, the activation... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
10 Ohio University Department of Mathematics1
 

Summary:  that is mostly used as one of several quantum chemical post-HartreeFock ab initio quantum chemistry methods... that is used for describing many-body systems. It is mostly used as one of several quantum chemical post-HartreeFock... ab initio quantum chemistry methods ...

  

Source: Mohlenkamp, Martin J. - Department of Mathematics, Ohio University

 

Collection: Mathematics

 
11 COMMUNICATIONS Some reasons not to use spin projected density functional theory
 

Summary:  can yield wave functions with spin contamination. In conventional post Hartree­Fock calculations... -5 In conventional ab initio electronic structure methods, unrestricted Hartree­Fock theory1 UHF is convenient

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
12 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  -quality post Hartree­Fock calculations CCSD T and G2 . In spite of its apparent simplicity, the formic acid... Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
13 Localization of Wannier functions for entangled energy bands U. Birkenheuer* and D. Izotov
 

Summary:  in a very simple way,2­4 and they play a central role in many post-Hartree-Fock electron correlation methods... . Subsequent use of the localized Wannier functions in wave-function-based post-Hartree-Fock correlation... - Hartree-Fock correlation methods for valence and conduc- tion bands.21,22 Recently, Souza et al.23 have

  

Source: Birkenheuer, Uwe - Max-Planck-Institut für Physik komplexer Systeme

 

Collection: Physics ; Chemistry

 
14 Can the Four-Coordinated, Penta-Valent Oxygen in Hydroxide Water Clusters Be Detected through Experimental Vibrational Spectroscopy?
 

Summary:  optimization and harmonic frequency calculations using DFT and post-Hartree-Fock methods. Our aim is to use... /15/2007 #12;frequency calculations at the B3LYP level and post-Hartree Fock MP2 level using the triple- 6... Parrinello ab initio molecular dynamics simulations24-26 with ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
15 Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings
 

Summary:  for a post-Hartree-Fock calculation. A clear example is provided by closed-shell hydro- gen rings H4n+2... the lowest energy. This con- firms previous post-Hartree-Fock studies in showing that these symmetry... . W. A. Lester, and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
16 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

Summary:  the imaginary frequency at the TS is excluded) (9). For post­Hartree-Fock (HF) wavefunction-based energy... AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
17 JOURNAL DE PHYSIQUEIV Colloque C4, supplmentau Journal de Physique III, Volume 5, mai 1995
 

Summary:  de la Chimie Quantique au niveau Hartree-Fock et post-Hartree-Fock (MP2) dans le cadre des... par spectroscopie. Pour la simulation numérique de ces spectres, nous utilisons les méthodes ab-initio... , représentatifs des espèces radicalaires intermédiaires, les méthodes ab-initio testées ne fournissent pas des

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
18 J.Org. Chem. 1995,60, 4653-4656 4653 Kinetic Isotope Effects as a Guide to
 

Summary:  basis set is employed. When post-Hartree-Fock methods are included, the energetics of a great many... Geometries for the Intramolecular Cope and Wide Eliminaion Reactions. An ab Initio MO Study Robert D. Bach... to evaluate the accuracy of transition state geometries determined by ab ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
19 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  are employed. The post-Hartree­Fock interaction energies are obtained at the unrestricted coupled cluster UCCSD... Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
20 PROOF COPY 512137JCP Reaction mechanism and isotope effects derived from centroid transition
 

Summary:  was in agreement with high-quality post- Hartree­Fock calculations CCSD T and G2 22 . The accuracy of the ab initio... post-Hartree­Fock meth- ods to describe the energetics of intramolecular hydrogen bonds can be tested... potential of mean force used to describe the proton transfer ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry


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21 Nuclear shielding constants by density functional theory with gauge including atomic orbitals
 

Summary:  .05 functional provides a viable alternative to the expensive post-Hartree­Fock ab initio methods. We have chosen... the best post Hartree­Fock ab initio shieldings or experimental values using the center of the error bars... in good agreement ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
22 fur Mathematik in den Naturwissenschaften
 

Summary:  #12;#12;Tensor Decomposition in post-Hartree Fock Methods. I. Two-Electron Integrals and MP2 Udo... " problems are Coupled Cluster (CC), Configuration Interaction (CI) or perturbative post-Hartree Fock (HF... ŠܹÈÐ Ò ¹ÁÒר ØÙØ f¨ur Mathematik in den Naturwissenschaften Leipzig Tensor ...

  

Source: Max-Planck-Institute for Mathematics in the Sciences (MIS)

 

Collection: Mathematics

 
23 Theoretical study of the hydrated Gd3+ ion: structure, dynamics and
 

Summary:  is the most accurate post- Hartree-Fock method available to calculate Mulliken charges using a core... and the gadolinium ion. In this purpose accurate ab initio calculations have been performed on Gd3+ -H2O... with water molecules. Reference calculations, performed at relativistic ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
24 Using a classical potential as an ecient importance function for sampling from an ab-initio potential
 

Summary:  . These predictions are also in agreement with high-quality post Hartree-Fock calculations (CCSD(T) and G2). In spite... Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
25 Ab initio simulation of the two-dimensional vibrational spectrum of dicarbonylacetylacetonato rhodium,,I...
 

Summary:  frequencies by about 10%. Electron correlation can be taken into account by post-Hartree­Fock methods... ,48 but is computationally much less demanding than post-Hartree­Fock methods and has thus developed... Ab initio simulation of the two-dimensional vibrational spectrum of dicarbonylacetylacetonato

  

Source: Mukamel, Shaul - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
26 Study of KrO-and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and
 

Summary:  and anisotropic polarizabilities. Post Hartree-Fock calculations by Mukherjee and co-workers41 give R0 ranging... 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 ...

  

Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry

 
27 Ab initio Molekulardynamik-Simulationen von Nanopartikeln
 

Summary:  ¨odingergleichung . . . . . . . . . . . . . . . . . . . . 13 2.2 Der Hartree-Fock Ansatz . . . . . . . . . . . . . . . . . . . . . . . 17 2.3 Post-Hartree-Fock... Elektronen um den Ort eines jeden Elektrons herum als Fermi- oder Austausch-Loch. 2.3 Post-Hartree-Fock... 1 und dr2 aufhalten, entspricht im HF-Bild dem Produkt #12;2.3. ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
28 Author's Copy 2Reviews in Mineralogy & Geochemistry
 

Summary:  repulsion. In WFT, dynamical correlation is usually determined by post- Hartree-Fock methods that correlate... the electrons in non-self-consistent approximations; even though these post-Hartree-Fock steps are not self... :8994-9001 Brodholt JP, Refson K (2000) An ab initio study of ...

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

 
29 fur Mathematik in den Naturwissenschaften
 

Summary:  calculations is a major bottle- neck in Hartree-Fock, density functional theory and post-Hartree-Fock methods... correlations in post-Hartree-Fock methods. Furthermore, orbitals have a well defined singular be- haviour near... of two-electron integrals In Hartree-Fock, hybrid density functional theory and post-Hartree-Fock ...

  

Source: Hackbusch, Wolfgang - Max-Planck-Institut für Mathematik in den Naturwissenschaften

 

Collection: Mathematics

 
30 Structure of the CCCN and CCCCH radicals: Isotopic substitution and ab initio theory
 

Summary:  carried out at the theoretical equilibrium geometries in Tables VI, VII, and VIII. Within the post-Hartree-Fock... Structure of the CCCN and CCCCH radicals: Isotopic substitution and ab initio theory M. C. Mc... constants to equilibrium constants using vibration­rotation coupling constants calculated ab ...

  

Source: Harvard University, Smithsonian Astrophysical Observatory, Astrochemistry Group

 

Collection: Physics

 
31 Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted,
 

Summary:  electronic structure calculations (at the level of density functional theory, Hartree-Fock, post- Hartree-Fock... of the electrons can be achieved using Hartree-Fock, DFT, semiem- pirical, or post-Hartree-Fock formalisms... is a self-consistent field equation arising from the single particle methodology of choice. If ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
32 An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution
 

Summary:  An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates... in the context of an ab initio calculation even when the dielectric relaxation time of the solvent is long... - consuming ab initio electronic structure methods. ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
33 Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character
 

Summary:  the validity of our SC USPPs, we now judge their accuracy in comparison with post Hartree-Fock methods... [2], or into ab initio methods resorting to pseu- dopotentials (PP) that include the 4f electrons... with high-level quantum chemistry methods in order to set the stage for a more detailed ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
34 Adsorption of small aromatic molecules on the ,,111... surfaces of noble metals: A density functional theory study with semiempirical corrections
 

Summary:  of the metal. To verify the suitability of MP2 for interactions of aro- mates with metal clusters, further post-Hartree­Fock... was em- FIG. 3. Interaction energy between thiophene and Au clusters. In a , dif- ferent post-Hartree­Fock... according to ab initio quantum chemical and DFT calcula- tion for ...

  

Source: Pfeifer, Holger - Institut für Künstliche Intelligenz, Universität Ulm

 

Collection: Computer Technologies and Information Sciences

 
35 Enhancing Adaptive Middleware for Quantum Chemistry Applications with a Database Framework
 

Summary:  . The scaling factor of 4 increases even further for post-Hartree-Fock computations (MP2 scales as N5... by chemists worldwide to perform ab initio calculations. MOLPRO [21], NWChem[7], MPQC[6] , Q-Chem [25], Psi3... [26] and MOLCAS [27] are some of the other packages that are used for performing ab ...

  

Source: Sosonkina, Masha - Scalable Computing Laboratory, Ames Laboratory

 

Collection: Computer Technologies and Information Sciences

 
36 9564 J. Am. Chem. SOC.1995,117, 9564-9569 Ab Initio Study on the Unimolecular Decomposition
 

Summary:  .: Pittsburgh, 1992. 0002-786319511517-9564$09.00/0 CH30F using reliable post-Hartree-Fock ab initio methods... 9564 J. Am. Chem. SOC.1995,117, 9564-9569 Ab Initio Study on the Unimolecular Decomposition... March 27, 1995@ Abstract: High-level ab ...

  

Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology

 

Collection: Chemistry

 
37 Thermodynamic stability versus kinetic lability of ZnS4 core Delphine Picot, Gilles Ohanessian, Gilles Frison*
 

Summary:  .frison@polytechnique.org Abstract: Density Functional Theory and post-Hartree Fock calculations reveal an unusual energy profile... -thiolate bond in biomimetic complexes by ab initio and DFT methods was undertaken. It is described here... Bond Index (WBI) in the natural atomic orbital basis.[105] The NBO ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
38 J. Am. Chem. SOC.1984, 106, 5841-5852 5847 by using the method developed by Huheey.13 It can be seen that
 

Summary:  of a barrier to CH2insertion at the post Hartree-Fock level. At- tempts to locate clusters for CHF and CF2 were... as well as being useful in a wider area. Carbene and Silylene Insertion Reactions. Ab Initio Calculations... .l~-'~Schaefer et a1.I6have recently carried out extensive ab ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
39 subm. to J. Chem. Phys. Adsorption of small aromatic molecules on the (111) surfaces of noble metals: a DFT
 

Summary:  : Interaction energy between thiophene and Au-clusters. In (a), different post-Hartree-Fock methods were applied... 2 for interactions of aromates with metal clusters, further post-Hartree-Fock methods (MP3, MP4... energy is approximated as the difference between the adsorption energies according to ab initio ...

  

Source: Pfeifer, Holger - Institut für Künstliche Intelligenz, Universität Ulm

 

Collection: Computer Technologies and Information Sciences

 
40 IOP PUBLISHING REPORTS ON PROGRESS IN PHYSICS Rep. Prog. Phys. 70 (2007) 20672148 doi:10.1088/0034-4885/70/12/R02
 

Summary:  and of subsequent symmetry restoration via post Hartree­Fock projection techniques. Quantitative and qualitative... within a single quantum dot 2084 2.2. Projection techniques and post-Hartree­Fock restoration of broken... a subsequent post-Hartree­Fock step that restores the broken symmetries (and the ...

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics


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41 Dynamic Algorithm Selection in Parallel GAMESS Calculations Nurzhan Ustemirov
 

Summary:  . In the future, we envision to apply similar technique for post Hartree-Fock and non- SCF calculations as well... and Molecular Electronic Structure System (GAMESS) used for ab initio molecular quantum chemistry calculations... Atomic and Molecular Electronic Struc- ture System (GAMESS) performs ...

  

Source: Sosonkina, Masha - Scalable Computing Laboratory, Ames Laboratory

 

Collection: Computer Technologies and Information Sciences

 
42 Computational Strategies for Evaluating Barrier Heights for Gas-Phase Reactions of Lithium Enolates
 

Summary:  activation energies, making Hartree-Fock meth- ods unreliable. Correlation is included in post Hartree- Fock... reactions by using several different ab initio and density functional theory (DFT) methods to determine... followed by single point MP2 calculations generally provided ...

  

Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University

 

Collection: Chemistry

 
43 Structures of the linear silicon carbides SiC4 and SiC6: Isotopic substitution and Ab Initio theory
 

Summary:  electrons were correlated in the post- Hartree­Fock calculations. Throughout, the MOLPRO98 suite of programs... left to right, starting with the silicon­carbon bond. Valence electrons are correlated in post-Hartree­Fock... Structures of the linear silicon carbides SiC4 and SiC6: Isotopic substitution and ...

  

Source: Harvard University, Smithsonian Astrophysical Observatory, Astrochemistry Group

 

Collection: Physics

 
44 Phys Chem Minerals (1997) 24: 423431 C Springer-Verlag 1997 OR IG I NA L PA P E R
 

Summary:  not include the effects of electron correlation which can only be represented using post Hartree-Fock... .R.A. Catlow G.D. Price C.L. Hayward Periodic ab initio Hartree-Fock study of trigonal and orthorhombic phases... and electronic properties of trigonal and orthorhombic boric oxide (B2O3) are studied using ...

  

Source: Price, G. David - Department Earth Sciences, University College London

 

Collection: Materials Science ; Geosciences

 
45 Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional
 

Summary:  calculations on water clusters, since (1) We can use smaller basis sets while preserVing accuracy. Post-Hartree-Fock... ab initio method today for calculating accurate water cluster structures and energies. We compare X3... bound systems well. Our work establishes X3LYP as the most practical ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
46 Photoelectron Spectroscopy of SO3 -at 355 and 266 nm
 

Summary:  (d) and post-Hartree- Fock (MP2, G2, QCISD(T)) calculations with the same basis set, yielding values... ) and vertical detachment energy (VDE) of SO3 have also been calculated with ab initio (MP2 and CCSD(T)) and DFT... These experimental studies have been complemented by a number of ab ...

  

Source: Continetti, Robert E. - Department of Chemistry and Biochemistry, University of California at San Diego

 

Collection: Chemistry

 
47 fur Mathematik in den Naturwissenschaften
 

Summary:  of Hartree-Fock and in post Hartree-Fock methods. We provide a detailed error analysis for the Coulomb... ­22] in general. These techniques have been further applied to various post Hartree-Fock methods [23­28]. Related... extended to post Hartree-Fock methods ...

  

Source: Max-Planck-Institute for Mathematics in the Sciences (MIS)

 

Collection: Mathematics

 
48 Two-dimensional quantum dots in high magnetic fields: Rotating-electron-molecule versus composite-fermion approach
 

Summary:  controlled hierarchy8,12,15,17,24,34,35,40 of approximations involving the UHF and subsequent post-Hartree-Fock... via post Hartree-Fock methods and, in particular, projection techniques.52 Naturally, the restoration... 's is that their formation and properties have been established with the help of traditional ...

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics

 
49 Small doped 3 He clusters: A systematic quantum chemistry approach
 

Summary:  to the success of post-Hartree­ Fock methods, such as Møller­Plesset perturbation series, or coupled clusters... idea is to employ the well developed machinery of ab initio quantum chemistry17,18 ex- ploiting... and 3 He atoms are fermi- ons, the whole formalism of ab ...

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
50 Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid
 

Summary:  and the various post-Hartree-Fock wavefunction-based methods (Configuration Interac- tion, Coupled Cluster, etc... Carlo Methods in Ab Initio Quantum Chemistry. World Scientific (1994) 3. http://www.eu-egee.org/ 4. T

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
51 VOLUME111, NUMBER20 SEPTEMBER27, 1989
 

Summary:  work, we have carried a set of ab initio, post-Hartree-Fock calculations in a large basis set. In our... 5'. These angles are consistentwith ab initio Hartree-Fock geometry optimizationsof both the ion... of our ab initio studies,consider Figure ...

  

Source: Ellison, Barney - Department of Chemistry and Biochemistry, University of Colorado at Boulder

 

Collection: Chemistry

 
52 Ab initio incremental correlation treatment with non-orthogonal localized orbitals
 

Summary:  and molecules could successfully be implemented in the meantime.5 Localized orbitals are ideally suited for post-Hartree­Fock... Ab initio incremental correlation treatment with non-orthogonal localized orbitals Beate Paulus... . Introduction Occupied canonical molecular orbitals as obtained in ab ...

  

Source: Birkenheuer, Uwe - Max-Planck-Institut für Physik komplexer Systeme

 

Collection: Physics ; Chemistry

 
53 The Nanometric and Micrometric Scales of the Structure and Mechanics of Materials Revisited: An Introduction to the
 

Summary:  (post-Hartree-Fock methods). The main assumption of this approach lies in the approximation of the joint... encountered in quantum mechanics (Hartree-Fock and post-Hartree-Fock techniques). The sparse grids [13... spectrum or elastic con- stants; or (ii) in performing an "ab initio" molecular dynamics ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
54 Photoelectron spectroscopy of CH, N-Daniel C. Cowles, Michael J. Travers, Jennifer L. Frueh, and G. Barney Ellison
 

Summary:  energy of the ion falls by 0.325 hartree, about 8.8 eV! This post Hartree-Fock treat- ment also leads... -order Mdller-Plesset ab initio calculations in a 6-3 1 + + G** basis produce badly spin-contaminated wave... of a number of recent ab initio cal- culations. The ...

  

Source: Ellison, Barney - Department of Chemistry and Biochemistry, University of Colorado at Boulder

 

Collection: Chemistry

 
55 Quantum Mechanical Methods for Drug Design Ting Zhou, Danzhi Huang, and Amedeo Caflisch
 

Summary:  (MP2) and other post-Hartree-Fock (HF) methods), where N is the number of basis functions.[13] Linear... , 3] Because of their first principle nature, both the time-consuming ab initio methods[4] and fast... ] A comprehensive review of Kamerlin and coworkers summarizes the progresses in ab ...

  

Source: Caflisch, Amedeo - Department of Biochemistry, Universität Zürich

 

Collection: Biology and Medicine

 
56 The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations
 

Summary:  the ``augmented'' basis set of the Dunning group.25 In the post- Hartree­Fock calculations, electric dipole... The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations P. Botschwinaa... investigations of the two species in the interstellar medium by means of radio as- tronomy. ...

  

Source: Harvard University, Smithsonian Astrophysical Observatory, Astrochemistry Group

 

Collection: Physics

 
57 Planetary and Space Science 50 (2002) 685692 www.elsevier.com/locate/pss
 

Summary:  contamination which is often a problem with Hartree­Fock, second-order perturbation theory (MP2) or other post-Hartree­Fock... and high level ab-initio computations. Using this complemen- tary approach we studied the reactions... .A., 1986. Ab initio Molecular Orbital Theory. Wiley Interscience, New York. ...

  

Source: Kaiser, Ralf I. - Department of Chemistry, University of Hawai'i at Manoa

 

Collection: Physics ; Chemistry

 
58 Proton Solvation and Proton Mobility Department of Physical Chemistry and the Fritz Haber Research Center,
 

Summary:  values, 51;52 1.01 and 1.04 š A for the Zundel and Eigen cations, respectively. Post Hartree­Fock ab­initio... ­point geometries 5 for HHX triatomics (X=halogen) were shown to be in good agreement with ab­initio calculations... of electrochemists, as ver­ ified by early ab ...

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
59 Comparison of Charge Models for Fixed-Charge Force Fields: Small-Molecule Hydration Free Energies in Explicit Solvent
 

Summary:  semiempirical, Hartree-Fock, density functional theory (DFT), or post-Hartree-Fock methods. The Gaussian 03... different levels of ab initio quantum calculations with and without a continuum reaction field treatment... for computing charges works almost as well as any of the more computationally expensive ab ...

  

Source: Dill, Ken A. - Department of Pharmaceutical Chemistry, University of California at San Francisco

 

Collection: Biotechnology ; Biology and Medicine

 
60 Comparison of Charge Models for Fixed-Charge Force Fields: Small-Molecule Hydration Free Energies in Explicit Solvent
 

Summary:  functional theory (DFT), or post-Hartree-Fock methods. The Gaussian 03 series of programs was used throughout... different levels of ab initio quantum calculations with and without a continuum reaction field treatment... for computing charges works almost as well as any of the more computationally expensive ...

  

Source: Dill, Ken A. - Department of Pharmaceutical Chemistry, University of California at San Francisco

 

Collection: Biotechnology ; Biology and Medicine


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61 DOI: 10.1002/cphc.200800168 Structure of Pyridazine in the S1 State: Experiment and
 

Summary:  are included in the post-Hartree­Fock calculations. The analytical gradient methods[21,22] for the CCSD and EOM... with ab initio values. This indicates that the S1­S0 exci- tation is partially localized, and provides... to give highly resolved vibronic features of pyridazine in the D0 state. The ab ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
62 The properties of ion-water clusters. I. The protonated 21-water cluster Srinivasan S. Iyengara
 

Summary:  version of the DL POLY Ref. 61 simulation package. The results were further confirmed through post-Hartree-Fock... 2005 The ab initio atom-centered density-matrix propagation approach and the multistate empirical... Carlo sampling of the 21-mer potential en- ergy and ab initio ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
63 Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster
 

Summary:  - tatively the shape of UHF curve is not very accurate, but can be corrected by post Hartree­Fock... of Physics. S0021-9606 98 30148-8 I. INTRODUCTION Recent advances in computer hardware and in ab initio... , transition states, and diradicals by using ab initio ...

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
64 John von Neumann Institute for Computing Ab Initio Molecular Dynamics: Theory and
 

Summary:  John von Neumann Institute for Computing Ab Initio Molecular Dynamics: Theory and Implementation... permission by the publisher mentioned above. http://www.fz-juelich.de/nic-series/ #12;AB INITIO MOLECULAR... ¨urich Switzerland E-mail: hutter@oci.unizh.ch The rapidly growing field of ab ...

  

Source: Wu, Zhigang - Department of Physics, Colorado School of Mines

 

Collection: Geosciences

 
65 Estimation of Electron Transfer Parameters from AM1 Calculations
 

Summary:  ) methods provide great savings in calculation time com- pared to available post Hartree-Fock methods... relaxation enthalpies.8 Much more sophisticated ab initio UHF/6-31G* calculations that take approximately 106... the proper pyramidality change upon electron loss using ab ...

  

Source: 

 

Collection: Chemistry

 
66 th`ese 2003 1 THESE DE DOCTORAT DE L'UNIVERSITE PARIS 6
 

Summary:  ´ethodes quantiques semi-empiriques . . . . . . . . . . . . . . . . . 35 3.3.4 M´ethodes Hartree-Fock et post-Hartree-Fock... sont bien souvent r´edhibitoires et la description ab - initio de ce syst`eme p´eriodique sera limit... 2, nous pr´esentons rapidement les m´ethodes de calcul utilis´ees: Ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
67 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 37533763 PII: S0953-4075(04)82115-1
 

Summary:  -cluster theory [21­23]. All electrons were correlated in all post-Hartree­Fock calculations. 2.4. Basis sets... be implemented into an existing nonrelativistic ab initio electronic-structure code by regarding this correction

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
68 Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and
 

Summary:  calculations is inherently extremely difficult, since dispersion forces can only be described at the post-Hartree-Fock... a methodological comparison between SCC-DFTB and ab initio MP2 and CCSD(T) results of Bauschlicher et al.11

  

Source: Borguet, Eric - Department of Chemistry, Temple University

 

Collection: Materials Science ; Chemistry

 
69 Stabilities and Spin Distributions of Benzannulated Benzyl Radicals
 

Summary:  -13 In practice, this is often accomplished by post-Hartree-Fock treatments14 either with perturbation... V. Comput. Chem. 1999, 13, 1-97. (7) Hehre, W. J.; Radom, L.; Schleyer, P. v.; Pople, J. Ab Initio Molecular

  

Source: Gates, Kent. S. - Departments of Chemistry & Biochemistry, University of Missouri-Columbia; Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
70 Density-Functional Theory and Quantum Chemistry Studies on "dry" and "wet"
 

Summary:  . . . . . . . . . . . . . . . . . . . . . . . 7 2.2 The Hartree-Fock Approximation . . . . . . . . . . . . . . . . . . . . 8 2.3 Post-Hartree-Fock... operator has a functional dependence on |a through the Coulomb and exchange operator. 2.3 Post-Hartree-Fock... with correlations in the exact many body ground state wave function. ...

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collection: Chemistry

 
71 Application of Density Functional Theory to the Electronic Structure
 

Summary:  post-Hartree-Fock methods (e.g., Møller-Plesset perturbation theory) and use different approaches... to considerable reduction in calculation time compared to ab initio based methods, which permits it to be used... used for semi-empirical calculations are AM13 and PM34 . #12;156 Chapter 6 6.4 Ab ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
72 PROPOSITION DE STAGE M1 "Physique Fondamentale" Laboratoire de Chimie et Physique Quantiques IRSAMC, Dir. F. Spiegelman
 

Summary:  ´ethodes usuelles du domaine (m´ethodes DFT: Density Functional Theory, et m´ethodes variationnelles post-Hartree-Fock

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
73 STRONGLY CORRELATED ELECTRONS IN QUANTUM DOTS AND REPELLING BOSONS IN HARMONIC TRAPS
 

Summary:  ) level and of subsequent post-Hartree-Fock restoration of the broken symmetries via projection techniques

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics

 
74 WIGNER MOLECULES IN SEMICONDUCTOR QUANTUM DOTS AND TRAPPED ULTRACOLD BOSONIC CLOUDS
 

Summary:  -Fock (UHF) level and of subsequent symmetry restoration via post Hartree-Fock projection techniques [1

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics

 
75 NUCLEAR ASPECTS OF CONDENSED-MATTER NANOSYSTEMS
 

Summary:  and of subsequent symmetry restoration via post Hartree-Fock projection tech- niques [3]. The general principles

  

Source: Yannouleas, Constantine - School of Physics, Georgia Institute of Technology

 

Collection: Physics

 
76 Orbital-Dependent Density Functionals for Catalysis Pd interactions with polyenes in complexes
 

Summary:  Energy of Transition-Metal Complexes with Large -Conjugate Systems. Density Functional Theory vs Post-Hartree-Fock

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

 
77 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

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 ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
78 Gilles Zerah Large scale parallel ab initio electronic structure
 

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 ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
79 ATOMIC-LEVEL PROPERTIES OF THERMAL BARRIER CHARACTERIZATION OF METAL-CERAMIC INTERFRACES
 

Summary:  the available ab initio techniques for modeling M/C interfaces. This is broken down to more specific meth- #12... to handle larger systems than are computationally feasible with the ab initio techniques. Finally, we offer... transition rates. This is where ab initio ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
80 Cholesky decomposition within local multireference singles and doubles configuration interaction
 

Summary:  be used to reduce the overall cost of MRSDCI and most other post-Hartree­ Fock HF methods.24... Institute of Physics. doi:10.1063/1.3315419 I. INTRODUCTION Despite the prevalent use of ab initio... ­10 Although multireference CC methods are under active development,11­23 MRSDCI is generally the ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science


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81 Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory
 

Summary:  . While post-Hartree-Fock (HF) ab initio methods, such as MR-CI (multireference configuration interaction... and low-level ab initio (CIS and TDHF)28,29 results in predicting electronic excitations into the valence... semiempirical and ab initio ...

  

Source: Tretiak, Sergei - Theoretical Division, Los Alamos National Laboratory

 

Collection: Chemistry ; Materials Science

 
82 Prpare au Laboratoire d'Analyse et d'Architecture des Systmes du CNRS
 

Summary:  ............................................................................. 25 II.2.4 Le traitement de la corrélation électronique : les méthodes post Hartree-Fock... 25 II.2... Matière, Microélectronique Par Léonard JELOAICA ______________________________________ Etude ab initio des... des méthodes ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
83 Available online at www.sciencedirect.com Coordination Chemistry Reviews 253 (2009) 723753
 

Summary:  ­Fock . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732 3.2.2. Post-Hartree­Fock... , to Hartree­Fock and post-Hartree­Fock methods, to density functional theory, and to multideterminantal... ...

  

Source: Gherman, Benjamin F. - Department of Chemistry, California State University at Sacramento

 

Collection: Chemistry

 
84 Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian treatment of diabatic states coupled
 

Summary:  QWAIMD simulations with efficient on-the-fly post-Hartree­Fock calculations and ba Electronic mail... Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian... November 2010 We present a generalization to our previously developed quantum wavepacket ab ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
85 Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH + 1,3-Butadiene Reaction between 263 and 423 K
 

Summary:  and harmonic frequency calculations at the B3LYP level and post-Hartree Fock MP2 levels using triple-zeta 6... Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy... conditions. To help interpret these results, ab initio ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
86 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
87 Introduction to Electronic Structure Theory C. David Sherrill
 

Summary:  approach is used in the post-Hartree-Fock electron correlation methods such as configuration interaction... ¨odinger equation: ^H = - ¯h2 2m i 2 i - A ¯h2 2MA 2 A - A,i ZAe2 4 0rAi + A>B ZAZBe2 4 0RAB + i>j e2 4 0rij , (1) 1... = - 1 2 i 2 i - A 1 2MA 2 A - A,i ZA rAi + A>B ZAZB RAB + i>j 1 rij . (2) This ...

  

Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology

 

Collection: Chemistry

 
88 This article has been accepted for inclusion in a future issue of this journal. Content is final as presented, with the exception of pagination. IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS 1
 

Summary:  obtained within density functional or single- and multireference correlated post-Hartree Fock methods. All... . Becker, "Ab initio calculation of the double ionization of helium in a few-cycle laser pulse beyond... . Thorsteinsson, M. Wang, and A. Wolf. (2010). MOLPRO, version 2010.1, a package of ...

  

Source: Becker, Andreas - JILA, University of Colorado at Boulder

 

Collection: Physics

 
89 Attosecond control of the dissociative ionization via electron localization: A comparison between D2 and CO
 

Summary:  to incorporate the correlation of the electrons and make use of post-Hartree­Fock methods like TD-CI [25,26], TD... on quantitative rescattering theory [22] (abs. phase). P. von den Hoff et al. / Chemical Physics 366 (2009) 139

  

Source: Kling, Matthias - Max-Planck-Institut für Quantenoptik

 

Collection: Physics

 
90 Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications
 

Summary:  and accurately describe large systems.1­45 Correlated quantum mechanical methods, such as post-Hartree­Fock wave... have been shown to reproduce ab initio molecular orbital energies of polypeptides to within 2 kcal... millihartees of the ab initio energy for a set of model peptides and ...

  

Source: Truhlar, Donald G - Department of Chemistry, University of Minnesota

 

Collection: Chemistry

 
91 Ground-and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft
 

Summary:  worse than (N4 ) for post-Hartree­Fock methods25 ) do not necessarily translate into a short execution... empirical molecular dynamics to ab initio quantum chemistry (see, e.g., refs. 1­3). The latter methods can... is calculated using one and the same numerically converged ab initio ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
92 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

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 ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
93 Ecole doctorale de l'Ecole Polytechnique pour obtenir le grade de
 

Summary:  'avoir calibr´ee par comparaison aux m´ethodes WFT, post- Hartree-Fock. Nous avons ´egalement r´ealis´e une... ´ERALIT ´ES En g´en´eral, l'utilisation de la m´ecanique quantique aux niveaux DFT et post-Hartree-Fock... pastel-00528244,version1-21Oct2010 #12;17 ab initio. On parle ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
94 Protein Structure Analysis Iosif Vaisman
 

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 ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
95 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

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 ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
96 Universite Paris-Est Ecole Doctorale ICMS no 431
 

Summary:  post Hartree-Fock methods accounting for the electronic correlation energies. Next is described... to the Hartree-Fock approximation and second various post Hartree-Fock methods. 2.1 Variation principle... for the post Hartree-Fock methods. 2.7 Limit of the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
97 Spin-Flip Equation-of-Motion Coupled-Cluster Electronic
 

Summary:  . Applications of post-Hartree-Fock methods: A tutorial, Rev. Comp. Chem. 1994, 5, 65-169. (4) Bartlett, R. J... -Chem 2.0: A high performance ab initio electronic structure program package, J. Comput. Chem. 2000, 21... equations for the reference state |0: where µ denotes µ-tuply excited determinants, e.g., {i a , ij ...

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
98 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 ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
99 Spinspin coupling tensors by density-functional linear response theory Perttu Lanttoa)
 

Summary:  . Hence, qualitatively correct results call for post- Hartree­Fock methods that include electron... correlation and do not suffer from triplet instability.11 Recent accurate ab initio calculations of J have... accuracy is almost as high as with that of the much more elaborate ab ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
100 The role of the basis set: Assessing density functional theory A. Daniel Boese and Jan M. L. Martin
 

Summary:  be expected in DFT meth- ods. In some post-Hartree-Fock methods like MP2 it is inherent, and hence... overwhelmed by the sheer number of functionals and possibilities that can be used, whereas with ab initio... -Morrison-Parr method38 from high-level ab initio densities, which are shifted ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry


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