Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Approximating full configuration interaction with selected configuration interaction and perturbation theory (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5021-5031 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Selected configuration interaction (CI) calculations and second order perturbation theory are combined to systematically approach the full-CI limit. The resulting algorithm has negligible requirement for memory or disk space, being limited only by available cpu time. Comparison is made to existing full-CI benchmarks (DZ and DZP water, the oxygen atom and its anion, ammonia and the magnesium atom). In all cases the full-CI result is recovered to better than 0.1 kcal/mol.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460537
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6796-6806 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation-consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configuration-interaction (MRSD-CI) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD-CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.401). The EAs obtained from the MR-SDCI calculations differ by less than 0.03 eV from those predicted by the full CI calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462569
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Analytical calculation of full configuration interaction response properties: Application to Be (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7479-7485 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The computation of the frequency dependent linear and quadratic response functions is formulated at the full configuration interaction (FCI) level of theory. It is demonstrated that the frequency dependent polarizability (for real and imaginary frequencies) may be obtained with quadratic dependence on the error in the solution of the response equations. An efficient solution of the FCI response equations for large imaginary frequencies is developed. Initial application is to the Be atom in the standard 9s9p5d basis. Reported results include transition energies and dipole moments for the first few singlet and triplet S, P, and D states, the first polarizability at real and imaginary frequencies, the C6 coefficient, and the static second hyperpolarizability. Comparison to prior theoretical results in this basis, and to experiment, is made where possible. It is the first time that many of these properties have been computed at the FCI level of theory for any system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461373
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Occupational Health Guidelines for Control of Q Fever in Sheep Research (1990)
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 590 (1990), S. 0 
    Details
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1749-6632.1990.tb42234.x
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Ab initio molecular orbital study of the effects of basis set size on the calculated structure and acidity of hydroxyl groups in framework molecular sieves (1992)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 10247-10257 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100204a029
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    An ab initio investigation of disiloxane using extended basis sets and electron correlation (1992)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 7958-7965 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100199a026
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Moving beyond message passing. Experiments with a distributed-data model (1993)
    Springer
    Theoretical chemistry accounts 84 (1993), S. 363-375 
    Details
    ISSN: 1432-2234
    Keywords: Distributed-data model ; Message passing
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A message-passing model provides a natural and efficient parallel implementation for many applications in chemical physics on MIMD machines. However, although the distinction between local and non-local memory is at the very heart of writing efficient parallel programs, message passing leaves all responsibility for data management to the applications. This has significant, detrimental implications for both ease of programming and efficient use of shared and distributed resources. Examined here is a simple model which increments message passing with Linda-like tools for the manipulation of distributed-data structures. This is applied to common algorithms in chemical physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113275
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    A parallel version of ARGOS: A distributed memory model for shared memory UNIX computers (1991)
    Springer
    Theoretical chemistry accounts 79 (1991), S. 337-347 
    Details
    ISSN: 1432-2234
    Keywords: Parallel algorithms ; Shared memory computers ; Ab initio algorithms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A distributed memory programming model was used in a fully parallel implementation of theab initio integral evaluation program ARGOS (R. Pitzer (1973)J. Chem. Phys. 58:3111), on shared memory UNIX computers. The method used is applicable to many similar problems, including derivative integral evaluation. Only a few lines of the existing sequential FORTRAN source required modification. Initial timings on several multi-processor computers are presented. A simplified version of the programming tool used is also presented, and general consideration is given to the parallel implementation of quantum chemistry algorithms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114692
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    A parallel implementation of the COLUMBUS multireference configuration interaction program (1993)
    Springer
    Theoretical chemistry accounts 84 (1993), S. 489-509 
    Details
    ISSN: 1432-2234
    Keywords: Parallel computing ; Multireference CI ; COLUMBUS program system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary In this work a parallel implementation of the COLUMBUS MRSDCI program system is presented. A coarse grain parallelization approach using message passing via the portable toolkit TCGMSG is used. The program is very well portable and runs on shared memory machines like the Cray Y-MP, Alliant FX/2800 or Convex C2 and on distributed memory machines like the iPSC/860. Further implementations on a network of workstations and on the Intel Touchstone Delta are in progress. Overall, results are quite satisfactory considering the complexity and the prodigious requirements, especially the I/O bandwidth, of MRCI programs in general. For our largest test case we obtain a speedup of a factor of 7.2 on an eight processor Cray Y-MP for that section of the program (hamiltonian matrix times trial vector product) which has been parallelized. The speedup for one complete diagonalization iteration amounts to 5.9. An absolute speed close to 1 GFLOPS is found. Results for the iPSC/860 show that ordinary disk I/O is certainly not sufficient in order to guarantee a satisfactory performance. As a solution for that problem, the implementation of a fully asynchronous distributed-memory model for certain data files is in preparation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01126612
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Portable tools and applications for parallel computers (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 847-863 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A distributed-memory model is adopted for the development of parallel ab initio codes with an emphasis on portability as well as efficiency. A highly portable message-passing toolkit (inspired by the Argonne ACRF PARMACS) is described. Examples and results of its use are presented.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400612
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...