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Part of the book series: NATO ASI Series ((ASIC,volume 133))

Abstract

The link between computer technology and quantum chemistry is an important one. The current fast pace of methodological developments anticipates more powerful computing systems and opens up more and more chemical problems to theoretical/computational investigation.

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References

  1. A. D. McLean, J. Chem. Phys. 32, 1595 (1960).

    Article  CAS  Google Scholar 

  2. H. F. Schaefer, Proc. IEEE Comp. Sci. Conf., Washington, D.C. (1975).

    Google Scholar 

  3. H. F. Schaefer and W. H. Miller, Computers and Chemistry 1, 85 (1976).

    Article  Google Scholar 

  4. A. L. Robinson, Science 193, 470 (1976)

    Article  CAS  Google Scholar 

  5. W. G. Richards, Nature 266, 18 (1971).

    Google Scholar 

  6. P. K. Pearson, R. R. Lucchese, W. H. Miller and H. F. Schaefer, in Minicomputers and Large Scale Computation, ACS Symposium Series 57, ed. P. Lykos, pp. 171–190 (American Chemical Society, Washington, D.C., 1977).

    Book  Google Scholar 

  7. Report PB-267–575, National Technical Information. Service, Department of Commerce, Springfield, Virginia.

    Google Scholar 

  8. A. B. Kunz and C. P. Flynn, Int. J. Quant. Chem. Symp. 17, 574 (1983)

    Google Scholar 

  9. A. B. Kunz, Int. J. Quant. Chem. Symp. 623.

    Google Scholar 

  10. R. A. Bair and T. H. Dunning, Jr., J. Comp. Chem. 5, 44 (1984).

    Article  CAS  Google Scholar 

  11. F. W. Bobrowicz and W. A. Goddard, in Vol. 3, “Modern Theoretical Chemistry,” ed. H. F. Schaefer (Plenum, New York, 1977).

    Google Scholar 

  12. NRCC Proceedings No. 10, Report LBL-12151 (Lawrence Berkeley Laboratory, University of California, Berkeley, 1981).

    Google Scholar 

  13. I. Shavitt, in Vol. 3, “Modern Theoretical Chemistry,” ed. H. F. Schaefer (Plenum, New York, 1977).

    Google Scholar 

  14. R. J. Bartlett, Ann. Rev. Phys. Chem. 32, 359 (1981).

    Article  CAS  Google Scholar 

  15. P. G. Jasien and C. E. Dykstra, J. Chem. Phys. 76, 4–64 (1982).

    Article  Google Scholar 

  16. I. Shavitt, ACS Subdivision of Theoretical Chemistry Newsletter, p. 14–20 (1982).

    Google Scholar 

  17. P. Pulay, Mol. Phys. 17, 197 (1969)

    Article  CAS  Google Scholar 

  18. P. Pulay, Mol. Phys. 18, 473 (1970)

    Article  CAS  Google Scholar 

  19. P. Pulay, Mol. Phys. 21, 329 (1971).

    Article  CAS  Google Scholar 

  20. J. A. Pople, R. Krishnan, H. B. Schlegel and J. S. Hinkley, Int. J. Quant. Chem. Symp. 13, 225 (1979).

    CAS  Google Scholar 

  21. Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw and H. F. Schaefer, Chem. Phys. 72, 131 (1982).

    Article  CAS  Google Scholar 

  22. D. J. Fox, Y. Osamura, M. R. Hoffmann, J. F. Gaw, G. Fitzgerald, Y. Yamaguchi and H. F. Schaefer, Chem. Phys. Lett. 102, 17 (1983).

    Article  CAS  Google Scholar 

  23. H. B. Schlegel, in “Computational Theoretical Organic Chemistry,” eds. I. G. Csizmadia and R. Daudel (Reidel, Dordrecht, Holland, 1981)

    Google Scholar 

  24. Y. Osamura, Y. Yamaguchi and H. F. Schaefer, J. Chem. Phys. 77, 383 (1982).

    Article  CAS  Google Scholar 

  25. P. Saxe, D. J. Fox, H. F. Schaefer and N. C. Handy, J. Chem. Phys. 77, 5584 (1982).

    Article  CAS  Google Scholar 

  26. P. D. Lax, “Report of the Panel on Large Scale Computing in Science and Engineering” (National Science Foundation, Washington, D.C., 1982).

    Google Scholar 

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© 1984 D. Reidel Publishing Company

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Dykstra, C.E., Schaefer, H.F. (1984). Computer Technology in Quantum Chemistry. In: Dykstra, C.E. (eds) Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. NATO ASI Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6451-8_11

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  • DOI: https://doi.org/10.1007/978-94-009-6451-8_11

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-6453-2

  • Online ISBN: 978-94-009-6451-8

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