Your email was sent successfully. Check your inbox.

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

Proceed reservation?

Export
Filter
  • Articles  (2)
  • 1995-1999  (1)
  • 1910-1914  (1)
  • Chemistry and Pharmacology  (2)
  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Industrial & engineering chemistry 4 (1912), S. 901-903 
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
  • 2
    ISSN: 0192-8651
    Keywords: Gaussian ; massively parallel ; performance ; Cray T3E ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian-94 is the series of electronic structure programs. It is an integrated system to model a broad range of molecular systems under a variety of conditions, performing its calculations from the basic laws of quantum chemistry. This new version includes methods and algorithms for scalable massively parallel systems such as the Cray T3E supercomputer. In this study, we discuss the performance of Gaussian using large number of processors. In particular, we analyze the scalability of methods such as Hartree-Fock and density functional theory (DFT), including first and second derivatives. In addition, we explore scalability for CIS, MP2, and MCSCF calculations. Scalability and speedups were investigated for most of the examples with up to 64 process elements. A single-point energy calculation (B3-LYP/6-311++G3df,3p) was tested with up to 512 process elements.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1053-1063, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...