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Sample search results for: ab initio multireference

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1 246 List Of Abbreviations List Of Abbreviations
 

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... -Configurational Self-Consistent Field ME Many-Electron MP2 Second-Order Møller-Plesset Perturbation ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
2 Liste de publications 13. "Acetone-water complexes at MRCI level using localized orbitals: n-* and -* electronic
 

Summary:  , 451, 141-146. 12. "Large systems at ab initio multireference level: a cheap treatment thanks... of Na+ complexation, and attachment sites from the dissociation of Na+ -bound heterodimers and ab initio

  

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

 

Collection: Physics

 
3 Supporting Information PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole
 

Summary:  Supporting Information PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole... multi-reference character and can most likely be treated using single-reference methods such as CCSD... that the difference is not due to multi-reference character but more likely is due to the treatment of ...

  

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

 

Collection: Chemistry

 
4 Oak Ridge National Laboratory David E. Bernholdt,
 

Summary:  (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine #12;ab... initio Quantum Chemistryab initio Quantum Chemistry Array of new ...

  

Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University

 

Collection: Computer Technologies and Information Sciences

 
5 Ab inifio multireference study of the BN molecule J. M. L. Martin*) and Timothy J. Lee
 

Summary:  The lowest `2+ and 311states of BN have been studied using single and multireference ab initio methods... Ab inifio multireference study of the BN molecule J. M. L. Martin*) and Timothy J. Lee NASA Ames... in abundance and accuracy, hence the BN molecule is a natural candidate for ...

  

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

 

Collection: Chemistry

 
6 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ...

  

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

 

Collection: Physics

 
7 Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio
 

Summary:  Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... CO(X 1g + ) + H(2S) reaction has been investigated by ab initio electronic structure calculations... . In addition, because ab initio calculations provide accurate ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
8 The weakly bound dinitrogen tetroxide molecule: High level single reference wavefunctions are good enough
 

Summary:  ; accepted 23 January 1997 Ab initio studies of dinitrogen tetroxide N2O4 have been performed to predict... reference ab initio studies of dinitrogen tetroxide (N2O4) have consistently underestimated the nitrogen... value of 12.7 kcal/mol. Despite the suggestion that a multireference ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
9 50 YEARS OF COUPLED CLUSTER THEORY All talks in room C-520 except July 2 after 2 PM
 

Summary:  -mass nuclei: Ab initio studies using coupled cluster and hybrid approaches 1:00 -2:30 Lunch 5 Dean 2:30 - 3... Musial 3:10 -3:50 Multireference coupled cluster method in Fock space for excited states 3:50 ­ 4

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
10 Potential energy surfaces for the 3 A electronic states of the
 

Summary:  . The ab initio calculations for the present work were carried out at the multireference configuration... @latech.edu b E-mail: kipeters@wsu.edu #12;2 ABSTRACT We report ab initio calculations at the MRCI+Q/CBS level... O-H-Cl geometry. Details of the ab ...

  

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

 

Collection: Chemistry

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

Summary:  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 techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

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

 

Collection: Chemistry ; Materials Science

 
12 Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2
 

Summary:  1 Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2 g - C2 g and X... sophisticated non-dynamic and dynamic electronic correlation treatments. We report here ab initio benchmark... with ab initio results (659 cm-1 without spin-orbit ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
13 Size-consistent multireference configuration interaction method through the dressing of the norm of determinants
 

Summary:  - tion has led to an impressive development of multi- configurational ab initio approaches... Size-consistent multireference configuration interaction method through the dressing of the norm... of the multireference configuration interaction (MRCI) wavefunction is proposed in order to achieve the size

  

Source: Meller, Jarek - Division of Biomedical Informatics, Children's Hospital Research Foundation, Cincinnati

 

Collection: Computer Technologies and Information Sciences

 
14 The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective
 

Summary:  . Schütz et al., MOLPRO, a package of ab initio programs, see also http://www.molpro.net 22 H. Bredohl, I... but the combination of moderate multireference character in the X 3 state and pathological multireference character... . Martin et al.,1 using multireference average coupled pair ...

  

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

 

Collection: Chemistry

 
15 Study of the C(3 S) reaction: fully
 

Summary:  Study of the C(3 P) + OH(X2 P) - CO(a3 P) + H(2 S) reaction: fully global ab initio potential... 903829a We report in this paper ab initio calculations of the potential energy surfaces (PESs... presents long range potential wells and repulsive wall for carbon approaches near OH. The ab ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
16 The lowest 2 A excited state of the water-hydroxyl complex
 

Summary:  molecule. Early ab initio studies of H2O·HO focused on the ground state and the 2 A excited state.8,9 Very... transition moments and energies taken from the respective ab initio or density- functional calculations... CI studies of Schaefer and co-workers.8,9 All of the high-level ab ...

  

Source: Crawford, T. Daniel - Chemistry Department, Virginia Tech

 

Collection: Chemistry

 
17 SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study
 

Summary:  dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ...

  

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

 

Collection: Chemistry

 
18 Ab initio computation of molecular singlettriplet energy dierences using auxiliary eld Monte Carlo
 

Summary:  Ab initio computation of molecular singlet±triplet energy dierences using auxiliary ®eld Monte... . The phenomenological magnetic coupling con- stants can be determined directly from ab initio electronic structure... 9 - 2 6 1 4 ( 0 1 ) 0 0 7 2 3 - 0 #12;Thus, Jab can be estimated from ...

  

Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
19 Symposium on Chemical Physics at the University of Waterloo
 

Summary:  and Chiral Recognition Using Spectroscopic and Ab Initio Method 2:15 ­ 2:30 C. Linton,a T. Ma,b T. C. Steimle... )-(-)-Methyl Lactate in H2O and in CH3OH: Experimental and ab initio Analyses 16b) Maryam Ebrahimi and Kam Tong Leung... Spectra and ab initio ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
20 Rate constant for OH,,2 ... reaction
 

Summary:  Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... was the most popular, because it incorporated both ab initio and ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry


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21 The excited states of Sr CO: photofragmentation spectra
 

Summary:  exci- tations of Srþ CO by carrying out ab initio quan- tum chemical calculations with the multi-reference... The excited states of Srþ CO: photofragmentation spectra and ab initio calculations S.C. Farantos a,b... makes a quantitative agreement with the ...

  

Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete

 

Collection: Chemistry

 
22 Size extensive modification of local multireference configuration interaction
 

Summary:  objective of ab initio quantum chemistry is to provide the means to accurately describe the correlated mo... of success, ab initio methods such as configuration interaction CI , coupled cluster CC , and Møller... Size extensive modification of local multireference configuration ...

  

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

 

Collection: Chemistry ; Materials Science

 
23 4 June 1999 Z .Chemical Physics Letters 306 1999 4852
 

Summary:  V excitation. The spectrum was assigned3 y Zusing high-level ab initio calculation for the Cl radical... -level ab initio cal- culations have been used to assign this spectrum. 0009-2614r99r$ - see front matter q... ­orbit splitting. 3.2. Comparison with ab initio ...

  

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

 

Collection: Chemistry

 
24 A& inifio study of the molecules BC and B& Jan M. L. Martin
 

Summary:  The purpose of this paper is therefore to present an accurate ab initio study of BC and B,C, including... Institute of Physics #12;J. M. L. Martin and P. R. Taylor: Ab initio study of BC and B& TABLE I. Computed... AND DISCUSSION For BC, it is well known from previous ab ...

  

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

 

Collection: Chemistry

 
25 Pseudospectral multireference single and double excitation configuration interaction
 

Summary:  . While the predictive power of ab initio quantum chemistry is well-documented,3 the computational cost... behavior of ab initio methods. The cheapest method for treating electron correlation, second-order pertur... history in ab initio quantum chemistry.17,18 It ...

  

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

 

Collection: Chemistry ; Materials Science

 
26 Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/MM Cluster Study Yousung Jung, Cheol Ho Choi, and Mark S. Gordon*
 

Summary:  Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/MM Cluster Study Yousung Jung... ) surface is investigated using ab initio quantum chemical cluster calculations. A reaction profile... treated with ab initio wave functions. Results and Discussion A. ...

  

Source: Choi, Cheol Ho - Department of Chemistry, Kyungpook National University

 

Collection: Chemistry

 
27 CURRICULUM VITAE Stefano EVANGELISTI
 

Summary:  ). en proposant l'utilisation des MDR obtenue `a partir d'une s´erie de calculs ab initio, effectu... 'approches locales, un obstacle insurmontable sur la voie du traitement ab initio des syst`emes forte- ment corr... 'agit d'une s´erie d'´etapes, de complexit´e croissante, vers un traitement ...

  

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

 

Collection: Physics

 
28 An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2H4
 

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 ...

  

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

 

Collection: Chemistry

 
29 J. Am. Chem. SOC.1983, 105, 719-123 719 corded on a Cary 17 spectrophotometer and fluorescence spectra on a
 

Summary:  -35-4; BDT, 70332-88-6; BTH, 7213-64-1; BDTN, 73834-11-4; nitrogen, 7727-37-9. Theoretical ab Initio Study... investigated by ab initio computations with the 4-3IG basis set and including various levels of electron... the past decade and display a clear dichotomy between ab ...

  

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

 

Collection: Chemistry

 
30 Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
 

Summary:  . The embedded cluster is then treated using accurate ab initio multireference configuration interaction methods... of the 5-2* gap. An alternative approach for improving the CO 5-2* gap is the application of ab initio... and the embedded cluster containing the adsorbate. The strategy ...

  

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

 

Collection: Chemistry ; Materials Science

 
31 An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
 

Summary:  An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers... ; accepted 30 September 1994 A very accurate ab initio quartic force field for CH4 and its isotopomers... vibrational fre- quencies are reproduced very well using the ab ...

  

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

 

Collection: Chemistry

 
32 Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko
 

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 ...

  

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

 

Collection: Physics ; Chemistry

 
33 A rigorous upper bound energy for the unitary coupled electron pair approximation method
 

Summary:  ; accepted 13 December 1990) Hoffmann and the author recently developed an ab initio quantum chemistry method... tractable as the widely used multireference configuration interaction (MR-Cl) method. However, be- cause

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
34 Subscriber access provided by University | of Minnesota Libraries The Journal of Physical Chemistry A is published by the American Chemical
 

Summary:  we report results of two independent ab initio calculations that have for the first time located... . Before we describe these calculations we note that two recent articles have reported ab initio... re- present a good approximation to the true minima. These ab initio ...

  

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

 

Collection: Chemistry

 
35 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

Summary:  extensive, fully correlated multireference perturbative ab initio scheme. A complete description... . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... are performed, one in which the ground state is represented by a cubic spline ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

 
36 Ab initio potential energy surfaces for the study of rotationally inelastic CHX2
 

Summary:  geometries using the accurate ab initio multireference config- uration-interaction (MRCI) method [25... Ab initio potential energy surfaces for the study of rotationally inelastic CHðX2 PÞ þ Hð2 SÞ... considerably differs from that of the A00 state. The ab ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
37 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

 
38 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

 
39 General-Order Single-Reference and Multi-Reference Methods in Quantum Chemistry
 

Summary:  molecules. We applied a series of such methods and basis sets aimed at reaching the ab initio limit... also utilized, no attempt was made to estimate the ab initio limit of the barrier, which can... . However, as the previous section of the paper has shown, the estimated ab ...

  

Source: Nenes, Athanasios - Schools of Earth and Atmospheric Sciences & Chemical and Biomolecular Engineering, Georgia Institute of Technology

 

Collection: Geosciences ; Environmental Sciences and Ecology

 
40 Determination of Energy Minima and Saddle Points Using Multireference Configuration Interaction Methods in
 

Summary:  , M.; Schu¨ler, M.; Zhao, J.-G. COLUM- BUS, An Ab Initio Electronic Structure Program, release 5... .; Norman, P.; Packer, M. J.; Saue, T.; Taylor, P. R.; Vahtras, O. DALTON, an ab initio electronic structure... Determination of Energy Minima and Saddle Points Using Multireference ...

  

Source: Quapp, Wolfgang - Mathematisches Institut, Universität Leipzig

 

Collection: Mathematics


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41 Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta
 

Summary:  previously in an ab initio study by Fueno et al. [11]. They used the multireference double... 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 ...

  

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

 

Collection: Physics ; Chemistry

 
42 Volume 162,number 43 CHEMICAL PHYSICS LETTERS 20 October 1989 ACCURATE CALCULATIONS OF THE DYNAMIC DIPOLE POLARIZABILITY OF N2.
 

Summary:  with the experimental values [ 19,221 as well as with the best previous ab initio calculations. The RAS-L calculations... is a multireference system with lx,1 ng defining the principal multireference space. This effect is taken into account... .43 + 0.29. Based on multireference ...

  

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

 

Collection: Physics ; Chemistry

 
43 Tripletsinglet energy gaps in iodo-carbenes (ICX): Remarkable discrepancy between theory and experiment
 

Summary:  splittings, not only between experiment and theory, but also between ab initio quantum chemical methods... , a particular attention has been paid to CI 2 . Ab initio calculations were carried out using the GAUSS- IAN 98... and experiment Hue Minh Thi Nguyen,ac and Minh Tho Nguyen*aBala zs Hajgato ...

  

Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven

 

Collection: Chemistry

 
44 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

 
45 Full configuration interaction potential energy curves for the X 1 g , and B 1
 

Summary:  energetically close for interatomic distances beyond 1.5 Å. The quality of several single-reference ab initio... sophisticated ab initio methods can have severe difficulties accurately modeling bond-breaking or bond... or coupled-cluster theory. In principle, multireference methods such ...

  

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

 

Collection: Chemistry

 
46 Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical Jia Zhou and Etienne Garand
 

Summary:  vibronic transitions are observed and assigned using the isotopic shifts and results from ab initio... by isotopic shifts and high-level ab initio calculations. It is shown that the apparent doublet at the ori... of the 1-propynyl an- ion and radical requires special attention when carrying out ...

  

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

 

Collection: Chemistry

 
47 Molecular Physics, Vol. 105, No. 9, 10 May 2007, vxiv Professor Pavel Rosmus
 

Summary:  -spectroscopy and ab initio SCF calculations of SCl2. Chem. Phys. Lett. 26, 20 (1974). [17] P. Rosmus, P. D. Dacre, B... . Solouki, and H. Bock, PE-spectra and ab initio calculations of SSO and NSF. Theor. Chim. Acta 35, 129... , and H.-J. Werner, Ab initio calculations ...

  

Source: Maier, John Paul - Department of Chemistry, Universität Basel

 

Collection: Chemistry

 
48 Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study
 

Summary:  Methods; World Scientific: River Edge, NJ, 1999. (5) Bruna, P. J.; Peyerimhoff, S. D. In Ab Initio Methods... . Chem. Phys. 2006, 8, 3172. (39) Molpro, version 2006.1, a package of ab initio programs. Werner, H... Performance of the Spin-Flip and Multireference Methods for Bond Breaking in ...

  

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

 

Collection: Chemistry

 
49 Theoretical Study on the Reaction of Ti+ with Acetone and the Role of Intersystem
 

Summary:  ) as products. The intersystem crossing (ISC) point is optimized by a multireference ab initio method, and spin... ) point is optimized by using a multireference ab initio method, and the SO effect near the ISC point... d)/[3s2p1d]; and H, (8s4p)/[2s1p]). All ...

  

Source: Ihee, Hyotcherl - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
50 Local weak-pairs pseudospectral multireference configuration interaction Derek Walter, Andrew B. Szilva, Keith Niedfeldt, and Emily A. Carter
 

Summary:  Institute of Physics. DOI: 10.1063/1.1487816 INTRODUCTION Electron correlation in ab initio quantum... of even these relatively inexpensive ab initio treatments of electron correlation will become pro... not received more attention in the area of reduced scaling ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
51 Ab initio coupled-cluster and configuration interaction calculations for 16 O using VUCOM
 

Summary:  Ab initio coupled-cluster and configuration interaction calculations for 16 O using VUCOM Robert... and consistent ab initio nuclear structure predictions. Furthermore, the IT-CI, IT-NCSM, and CC ground... perspectives for a QCD-based ab initio description of p-shell ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
52 Z .Chemical Physics 232 1998 321328 Towards quantitative diatomics-in-molecules model for the water
 

Summary:  to a multicenter charge distribution in the polyatomic molecule are required. The results of new ab initio... for the point-by-point comparison of DIM and ab initio results showing the efficiency of the present model. q... as the Fourier trans- forms of velocity­velocity autocorrelation functions. The ...

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
53 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

 
54 Unimolecular Rearrangement of trans-FONO to FNO2. A Possible Model System for Atmospheric Nitrate Formation
 

Summary:  78712 ReceiVed: June 25, 2004; In Final Form: August 8, 2004 A high-level ab initio electronic structure... potential gives a transition state structure and activation energy in good agreement with the full ab initio... of the transition state. In addition, the multireference averaged ...

  

Source: Ellison, Barney - Department of Chemistry and Biochemistry, University of Colorado at Boulder; Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
55 Ab Initio Determination of Americium Ionization Potentials Jeffrey L. Tilson
 

Summary:  Ab Initio Determination of Americium Ionization Potentials Jeffrey L. Tilson Mathematics... The first three ionization potentials of americium are calculated using ab initio spin-orbit configuration... with other calculations. Conclusions are discussed in the final section. II. Methodology The ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
56 The triplet He2* Rydberg states and their interaction potentials with ground state He atoms
 

Summary:  -2025 Received 24 January 2001; accepted 20 April 2001 We report ab initio potential energy curves... -level, ab initio methods. To establish that the desired accuracy is at- tained, we use several points... centers in liquid helium.27,28 It is then valuable to compare the present ab ...

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
57 This paper is published as part of a PCCP theme issue series on biophysics and biophysical chemistry
 

Summary:  of multi-reference ab initio methods. Vertical excitation energies, excited state minima, minima... substitu- tions in pyrimidines by studying 2,4-diaminopyrimidine by means of multi-reference ab initio... Ab initio ...

  

Source: de Vries, Mattanjah S. - Department of Chemistry and Biochemistry, University of California at Santa Barbara

 

Collection: Chemistry

 
58 Spectroscopic observations, spin-orbit functions, and coupled-channel deperturbation analysis of data on the A 1
 

Summary:  -orbit functions are obtained and com- pared with ab initio calculations by all electrons and effective core... between empirically extracted and ab initio potentials. The heteronuclear alkali diatomics have attracted... because they produce singlet-triplet mixing and fine-structure splitting. Most but not ...

  

Source: Huennekens, John - Department of Physics, Lehigh University

 

Collection: Chemistry ; Physics

 
59 Spin-ip conguration interaction: an electronic structure model that is both variational and size-consistent
 

Summary:  within ab initio community [1]. Besides aesthetic reasons, the failure of an approximate model to satisfy... :580. Calculations are performed using two ab initio packages, Q-Chem [23] and PSI [24], to which programs for (V... , the SF-CI model can describe within a single-reference formalism some inherently ...

  

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

 

Collection: Chemistry

 
60 Delivered by Ingenta to: Massoud Kaviany
 

Summary:  of Computational and Theoretical Nanoscience Vol. 5, 221­229, 2008 Ab Initio Photon-Electron and Electron... of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48105, USA An ab initio approach is developed... Kaviany IP : 141.212.141.12 Wed, 20 Feb 2008 16:00:30 Ab ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

Collection: Engineering ; Materials Science


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61 The molecular structure of ferrocene Henrik Koch and Poul Jo"rgensen
 

Summary:  ­cyclopentadienyl distance in ferrocene has been determined using ab initio coupled-cluster theory. At the CCSD level, a TZV2... to calculate accurately using the standard techniques of ab initio quantum chemistry. A notoriously difficult... for the correlation effects in ferrocene might be indicative of a ...

  

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

 

Collection: Physics ; Chemistry

 
62 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

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

Summary:  -Chem 2.0: A high performance ab initio electronic structure program package, J. Comput. Chem. 2000, 21... to multireference situations (e.g., bond breaking, diradicals, and triradicals) is described. Both closed- and open... ) to the domain of multireference methods.12,13 To understand the origin of the ...

  

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

 

Collection: Chemistry

 
64 Is acetylene radical anion with a transbent form observed in matrix experiment? An ab initio study
 

Summary:  Is acetylene radical anion with a trans­bent form observed in matrix experiment? An ab initio study... 1996; accepted 9 July 1996 Based on extensive ab initio calculations of the hyperfine coupling... of ab initio quantum chemical methods. We have carried out ...

  

Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven

 

Collection: Chemistry

 
65 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

 
66 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

 
67 Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials
 

Summary:  core. This question is addressed by comparing results based on pseudopotentials with other ab initio... Meth- ods in Ab Initio Quantum Chemistry World Scientific, Singapore 1994 . 10 M. M. Hurley and P. A... B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte-Carlo Methods in ...

  

Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
68 Long-lived high-spin sextet states of N2 A. Dreuw*, L.S. Cederbaum
 

Summary:  .V. Keywords: Long-lived anions; Ab initio calculations; Nitrogen; Sextet states 1. Introduction For a long... that is possible without occupying a new energetically unfavourable shell. Employing high level ab initio methods... ) 6769. [17] ACES II is an ab initio ...

  

Source: Dreuw, Andreas - Institut für physikalische und theoretische Chemie, Johann Wolfgang Goethe-Universität Frankfurt am Main

 

Collection: Chemistry

 
69 Mechanism of NH2 CO2 formation in OH HNCO reaction: Rate constant evaluation via ab initio calculations and statistical theory
 

Summary:  Mechanism of NH2 CO2 formation in OH HNCO reaction: Rate constant evaluation via ab initio... of ab initio molecular orbital theory at the QCISD T /6-311 G d,p level based on UMP2/6-31G d... Recently, ab initio molecular orbital methods coupled with the quantum RRK ...

  

Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven

 

Collection: Chemistry

 
70 Structure and Energetics of Vinoxide and the X(2A) and A(2A) Vinoxy Radicals Leah S. Alconcel, Hans-Ju1rgen Deyerl, Veysel Zengin, and Robert E. Continetti*
 

Summary:  .015 eV; T0,calc ) 0.92 eV) obtained from the ab initio calculations are in good accord... - and dipole-bound excited-state anion geometries have also been computed using ab initio methods.8... and normal vibrational modes of both the B and X states using ab initio ...

  

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

 

Collection: Chemistry

 
71 Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
 

Summary:  . Calculations were performed using two ab initio pack- ages: Q-CHEM Ref. 65 and PSI.66 Our program for V OO- CCD... been interfaced to DETCI. CCSD results were obtained using the ACESII ab initio program.70 Some 6514 J... space complete active space SCF CASSCF model for such ...

  

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

 

Collection: Chemistry

 
72 Coupling between dipole-bound and valence states: the nitromethane anion
 

Summary:  as half the smallest splitting. High level ab initio calculations are performed to compute the two states... , an adiabatic picture has been adopted, and ab initio calculations have only been performed for the lowest... element from our ab initio data using a ...

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
73 12August 1994 Chemical Physics Letters 226 ( 1994) I-10
 

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 ...

  

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

 

Collection: Physics ; Chemistry

 
74 A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C2(X1g + C2H4 f n-C4H3(X2A) + H(2S1/2)
 

Summary:  LETTERS A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C2(X1g +, a3u) + C2H... isomer(s) via bound C4H4 intermediates. The crossed beam results were combined with ab initio electronic... in the condensed phase at 77 and 10 K, and ab initio ...

  

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

 

Collection: Physics ; Chemistry

 
75 Dynamics of the O( ) + HCl reaction on the
 

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 ...

  

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

 

Collection: Chemistry

 
76 Quadrupole moment function and absolute infrared quadrupolar intensities for N2
 

Summary:  March 2007; accepted 20 April 2007; published online 11 June 2007 High level ab initio methods have been... with modern ab initio calculations of such properties see, e.g., Lawson and Harrison7 . Moreover, while... . In view of the above, the present work begins by deter- mining an accurate new ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
77 PHYSICAL REVIEW A 83, 032514 (2011) Global analysis of data on the spin-orbit-coupled A 1 +
 

Summary:  -orbit functions are obtained and compared with ab initio results from Temple and Moscow State universities. DOI... and ab initio potentials. Curiously, for one alkali-metal dimer recently used for cold molecule work... -resolution spectra. Section III describes the model used to fit the data. Section IV ...

  

Source: Huennekens, John - Department of Physics, Lehigh University; Kotochigova, Svetlana - Department of Physics, Temple University

 

Collection: Chemistry ; Physics

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

Summary:  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 theory. The key methodological problem is the inher- ent... schematically in Fig. 1. The simplest ab ...

  

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

 

Collection: Chemistry

 
79 8066 J. Phys. Chem. 1991,95, 8066-8078 Spectroscopy of the Transition State: Hydrogen Abstractlon Reactions of Fluorhe
 

Summary:  in the interpretation of the spectra, ab initio equilibrium structures, harmonic frequencies, and hydrogen bond... is also calculated for the two ions. Using the calculated ion properties and the fitted ab initio reaction... appeared to be statistical. On the basis of this and an ab ...

  

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

 

Collection: Chemistry

 
80 Prepared for J. Phys. Chem. A March 20, 2007
 

Summary:  . J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York... /mol. Diagnostics for multireference character add additional reliability to these results. The newly developed... and multireference character, as discussed next. #12;11 3.3.1 Spin Contamination All the ...

  

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

 

Collection: Chemistry


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81 Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCNHNC system
 

Summary:  Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN... January 2001; accepted 15 May 2001 Ab initio semiglobal potential energy and dipole moment hypersurfaces... simultaneously fits 1527 points from earlier ab initio, ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
82 Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
 

Summary:  is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond... . For small systems, highly accurate results can be obtained using reliable ab initio methods.1,25-29 Although... the total ab initio energy of the water ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University; Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
83 Temperature Dependence of Two Key Interstellar Reactions of H3 Stephen J. Klippenstein* and Yuri Georgievskii
 

Summary:  -workers for the O + H3 + reaction. Recent theoretical work on CO + H3 + has focused on ab initio evaluations... via ab initio quantum chemical simulations. Here, we implement and compare analytic long... -range potential based results and direct ab initio potential ...

  

Source: McCall, Benjamin J. - Departments of Chemistry & Astronomy, University of Illinois at Urbana-Champaign

 

Collection: Physics ; Chemistry

 
84 The electronic structure of oxo-Mn,,salen...: Single-reference and multireference approaches
 

Summary:  , one must rely upon high- level ab initio results to verify the applicability of DFT to a particular... robust ab initio methods. SA-CASSCF/6-311G* calculations predict the closed-shell 1 1 A state... The electronic structure of oxo-Mn,,salen...: Single-reference and multireference ...

  

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

 

Collection: Chemistry

 
85 Resubmitted to the Astrophysical Journal Molecular line opacity of LiCl in the midinfrared spectra of
 

Summary:  , to obtain coincidence with the ab initio energy minimum at R e = 3.8185 a 0 determined by cubic spline... to the ab initio data was used, connecting smoothly with the shifted Ogilvie fit. For internuclear distances... potential con­ structed from a spectral inversion fit of experimental data and from ...

  

Source: Stancil, Phillip C. - Department of Physics and Astronomy, University of Georgia

 

Collection: Physics

 
86 AUGUSTUS as ab initio method Mario Stanke
 

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 ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
87 Ca+HF: The anatomy of a chemical insertion reaction R. L. Jaffe
 

Summary:  three distinct elements: (a) generation ofan accurate ab initio potential energy surface for the ground... calculations for Ca + HF collisions using the fitted potential surface. Ab initio potential energy calculations... . The analytical representation of the ab ...

  

Source: Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry

 
88 Relativistic electronic structure of the Sr2 molecule Svetlana Kotochigovaa
 

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 ...

  

Source: Kotochigova, Svetlana - Department of Physics, Temple University

 

Collection: Physics

 
89 Astronomy & Astrophysics manuscript no. hcoletv6 c ESO 2007 September 17, 2007
 

Summary:  . Aims. To revisit this contradication with new scattering calculations using two new ab initio PESs... community for the past three decades includ- ing early ab initio PES calculations by Botschwinna (1974... ). A later ab initio PES by Bowman, Bittman, and Harding ...

  

Source: Stancil, Phillip C. - Department of Physics and Astronomy, University of Georgia

 

Collection: Physics

 
90 Eur. Phys. J. D 9, 317321 (1999) THE EUROPEAN
 

Summary:  P, and AlAs clusters. Balasubrama- nian and Feng [6­9] have performed ab initio calculations on a series... with Balasubra- manian's ab initio results. Identification of the vibrational structure is made by comparison... . Current ab initio results [8] show a trigonal ...

  

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

 

Collection: Chemistry

 
91 Symposium on Chemical Physics at the University of Waterloo
 

Summary:  ) Ab Initio Studies of the Na+ ...I· Complex 9:15 Informal Discussions ­ "Grad House" SESSION II... and Wolfgang Jäger (University of Alberta) Microwave and Ab Initio Studies of the Xe-CH4 Van der Waals Complex... and Ab Initio Calculations 11a) W. Shi, X. K. Hu, ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
92 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
93 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
94 THE JOURNAL OF CHEMICAL PHYSICS 135, 084104 (2011) Breaking the carbon dimer: The challenges of multiple bond dissociation
 

Summary:  of ab initio quantum chemistry remains the ability to obtain a computationally tractable yet... to its multiple bond and significant multireference character even at equi- librium geometries,1,2 many... assumed to include all chemically significant determinants. This ap- proach dominates the multireference

  

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

 

Collection: Chemistry

 
95 Study of the low-lying electronic states of CCO by photoelectron spectroscopy of CCO and ab initio calculations
 

Summary:  Study of the low-lying electronic states of CCO by photoelectron spectroscopy of CCO and ab initio... spectroscopy of CCO at wavelengths of 266 and 355 nm in conjunction with ab initio calculations... is found to be 2.289 0.018 eV. These results are compared with CASPT2 ab ...

  

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

 

Collection: Chemistry

 
96 Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach
 

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 ...

  

Source: Auzinsh, Marcis - Department of Physics, University of Latvia

 

Collection: Physics

 
97 Multireference configuration interaction treatment of excited-state electron correlation in periodic systems
 

Summary:  them step-by-step in finite clusters of the peri- odic system. The approach is purely ab initio. We... valence and conduction band calculations for ab initio Hamil- tonians. Virtual orbitals are much harder... Multireference configuration interaction treatment of excited-state electron ...

  

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

 

Collection: Physics ; Chemistry

 
98 A study of the C,,1 D...H2\CHH reaction: Global potential energy surface
 

Summary:  A ) has been computed. Ab initio, multireference, single and double configuration interaction calculations... , a fit onto the ab initio points of the PES is proposed. Discussion and results about the en- trance... remarks are given in Sec. VI. II. AB ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
99 Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr
 

Summary:  electronic states of the HeBr molecule have been calculated by the ab initio coupled cluster approach... Br2(B) systems derived from ab initio data for different basis sets are examined. It is shown... in the computa- tional resources available for ab initio quantum ...

  

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

 

Collection: Physics ; Chemistry

 
100 Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
 

Summary:  region with an ab initio wave function treat- ment, thus allowing us to handle situations where DFT... is not applicable. This introduces additional complications, how- ever, due to the need to match an ab initio... cluster density in the presence of emb was found using ab ...

  

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

 

Collection: Chemistry ; Materials Science


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