Recent Developments in Computational Chemistry in the U.S.: the NRCC (National Resource for Computation in Chemistry)

  • William A. LesterJr.
Part of the The IBM Research Symposia Series book series (IRSS)


The National Resource for Computation in Chemistry (NRCC) officially came into being on October 1, 1977, at Lawrence Berkeley Laboratory (LBL). The concept of the NRCC evolved over many years and was the subject of many national committee and workshop studies.1 The National Science Foundation (NSF) and the U.S. Energy Research and Development Administration (ERDA)2 joined forces to sponsor the NRCC and to site it at LBL.


Collision Cross Section Array Processor Lawrence Berkeley Laboratory Electron Repulsion Integral Quantum Scattering Theory 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Footnotes and References

  1. 3.
    R. N. Porter and L. M. Raff, Dynamics of Molecular Collisions, edited by W. H. Miller (Plenum, New York, 1976).Google Scholar
  2. 4.
    A. M. Arthurs and A. Dalgarno, Proc. R. Soc. (London) Ser. A 256, 540 (1960).CrossRefGoogle Scholar
  3. 5.
    P. M. McGuire and D. M. Kouri, J. Chem. Phys. 60, 2488 (1974).CrossRefGoogle Scholar
  4. 6.
    H. Rabitz, J. Chem. Phys. 57, 1718 (1972).CrossRefGoogle Scholar
  5. 7.
    A. DePristo and M. H. Alexander, J. Chem. Phys. 63, 3552 (1975)CrossRefGoogle Scholar
  6. 7a.
    A. DePristo and M. H. Alexander, J. Chem. Phys. 63, 5327 (1975,CrossRefGoogle Scholar
  7. 7b.
    A. DePristo and M. H. Alexander, J. Chem. Phys. 64, 3009 (1976).CrossRefGoogle Scholar
  8. 8.
    R. Goldflam, S. Green and D. J. Kouri, J. Chem. Phys. 67, 4149 (1977); extensive references can be found here.CrossRefGoogle Scholar
  9. 9.
    R. G. Gordon, J. Chem. Phys. 51, 14 (1969).CrossRefGoogle Scholar
  10. 10.
    W. A. Lester, Jr., Methods Comput. Phys. 10, 211 (1971).Google Scholar
  11. 11.
    M. Dupuis, J. Rys, H. F. King, J. Chem. Phys. 65, 111 (1976).CrossRefGoogle Scholar
  12. 12.
    H. F. King and M. Dupuis, J. Comp. Phys. 21, 144 (1976)CrossRefGoogle Scholar
  13. 13.
    J. W. McIver and A. Komornicki, J. Am. Chem. Soc. 94, 2625, (1972).CrossRefGoogle Scholar
  14. 14.
    M. Dupuis and H. F. King, Inter. J. Quan. Chem. 11, 613 (1927).CrossRefGoogle Scholar
  15. 15.
    F. W. Bobrowicz and W. A. Goddard, Methods of Electronic Structure Theory, edited by H. F. Schaefer, III (Plenum, New York, 1976).Google Scholar
  16. 16.
    B. Levy, Chem. Phys. Letter 18, 59 (1973).CrossRefGoogle Scholar
  17. 17.
    D. L. Yeager and P. Jorgenson, J. Chem. Phys. 71, 755 (1979).CrossRefGoogle Scholar
  18. 18.
    C.C.J. Roothaan, J. Detrich, D. G. Hopper, Inter. J. Quan. Chem. (to be published).Google Scholar
  19. 19.
    I. Shavitt, Inter. J. Quan. Chem. Symposium 11 (1977).Google Scholar
  20. 20.
    B. R. Brooks and H. F. Schaefer, J. Chem. Phys. 70, 5091 (1979).CrossRefGoogle Scholar
  21. 21.
    L. Verlet, Phys. Rev. 159, 98 (1967).CrossRefGoogle Scholar
  22. 22.
    M. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. N. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953)CrossRefGoogle Scholar
  23. 23.
    F. T. Well and F. Mandel, J. Chem. Phys. 63, 4592 (1975); I. Webman, D. M. Ceperley, M. H. Kalos, and J. L. Lebowitz (to be published).CrossRefGoogle Scholar
  24. 24.
    P. J. Rossky, J. D. Doll, and H. L. Friedman, J. Chem Phys. 69, 4628 (1978).CrossRefGoogle Scholar
  25. 25.
    L. D. Thomas, J. Chem. Phys. 70, 2979 (1979).CrossRefGoogle Scholar
  26. 26.
    D. G. de Gennes, J. Chem. Phys. 55, 572 (1971).CrossRefGoogle Scholar
  27. 27.
    P. A. Whitlock, D. M. Ceperley, G. V. Chester, and M. H. Kalos Phys. Rev. B 19, 5598 (1979).CrossRefGoogle Scholar
  28. 28.
    D. Ceperley, Phys. Rev. B 18, 3126 (1978).CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1980

Authors and Affiliations

  • William A. LesterJr.
    • 1
  1. 1.National Resource for Computation in Chemistry, Lawrence Berkeley LaboratoryUniversity of CaliforniaBerkeleyUSA

Personalised recommendations