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High Performance Computing in Science and Engineering’ 05

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References

  1. Lewis, G. N.: In: J. Am. Chem. Soc. 38 (1916), 762 S

    Google Scholar 

  2. Valence and the Structure of Atoms and Molecules. New York, 1923 (American Chemical Society Monograph Series)

    Google Scholar 

  3. According to Mierzecki, the conception of the covalent bond was introduced by William Ramsey: R. Mierzecki, The Historical Development of Chemical Concepts, Kluwer Academic Publishers, Dordrecht, 1985, p. 202. Lewis writes in his publication that William Ramsey used very similar formulae to his in the book: The Temple Primers; Modern Chemistry.

    Google Scholar 

  4. Becke, A. D.: In: Phys. Rev. A 38 (1988), 3098 S

    Article  Google Scholar 

  5. Perdew, J. P.: In: Phys. Rev. B 33 (1986), 8822 S

    Article  Google Scholar 

  6. D. P. Chong; E. van Lenthe; S. van Gisbergen; E. J. Baerends: In: J. Comput. Chem. 25 (2004), Nr. 8, 1030 S

    Article  Google Scholar 

  7. J. Krijn; E. J. Baerends: Fit Functions in the HFS-Method, Internal Report (in Dutch). Amsterdam, the Netherlands: Vrije Universiteit Amsterdam, 1984

    Google Scholar 

  8. E. van Lenthe; E. J. Baerends; J. G. Snijders: In: J. Chem. Phys. 99 (1993), 4597 S

    Article  Google Scholar 

  9. E. van Lenthe; E. J. Baerends; J. G. Snijders: In: J. Chem. Phys. 101 (1994), Nr. 11, 9783 S

    Article  Google Scholar 

  10. E. van Lenthe; A. E. Ehlers; E. J. Baerends: In: J. Chem. Phys. 110 (1999), 8943 S

    Article  Google Scholar 

  11. L. Fan; T. Ziegler: In: J. Chem. Phys. 96 (1992), 9005 S

    Article  Google Scholar 

  12. L. Fan; T. Ziegler: In: J. Phys. Chem. 96 (1992), 6937 S

    Article  Google Scholar 

  13. Hirshfeld, E. L.: In: Theor. Chim. Acta. 44 (1977), 129 S

    Article  Google Scholar 

  14. G. te Velde; F. M. Bickelhaupt; S. J. A. van Gisbergen; C. Fonseca Guerra; E. J. Baerends; J. G. Snijders; T. Ziegler: In: J. Comput. Chem. 22 (2001), 931 S

    Article  Google Scholar 

  15. C. Fonseca Guerra; J. G. Snijders; G. te Velde; E. J. Baerends: In: Theor. Chem. Acc. 99 (1998), 391 S

    Article  Google Scholar 

  16. E. J. Baerends; J. A. Autschbach; A. Berces; C. Bo; P. M. Boerrigter; L. Cavallo; D. P. Chong; L. Deng; R. M. Dickson; D. E. Ellis; L. Fan; T. H. Fischer; C. Fonseca Guerra; S. J. A. van Gisbergen; J. A. Groeneveld; O. V. Gritsenko; M. Grüning; F. E. Harris; P. van den Hoek; H. Jacobsen; G. van Kessel; F. Kootstra; E. van Lenthe; V. P. Osinga; S. Patchkovskii; P. H. T. Philipsen; D. Post; C. C. Pye; W. Ravenek; P. Ros; P. R. T. Schipper; G. Schreckenbach; J. G. Snijders; M. Sola; M. Swart; D. Swerhone; G. te Velde; P. Vernooijs; L. Versluis; O. Visser; E. Wezenbeek; G. Wiesennekker; S. K. Wolff; T. K. Woo; T. Ziegler: ADF 2003-01,. SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com: Scientific Computing & Modelling NV, 2003

    Google Scholar 

  17. T. Ziegler; A. Rauk: In: Inorg. Chem. 18 (1979), 1558 S

    Article  Google Scholar 

  18. T. Ziegler; A. Rauk: In: Inorg. Chem. 18 (1979), 1755 S

    Article  Google Scholar 

  19. F. M. Bickelhaupt; E. J. Baerends: Reviews in Computational Chemistry. Bd. 15. Eds. K. B. Lipkowitz and D. B. Boyd, Wiley-VCH, 2000. — 1 S

    Google Scholar 

  20. Morokuma, K.: In: J. Chem. Phys. 55 (1971), 1236 S

    Article  Google Scholar 

  21. Kitaura, K.; Morokuma, K.: In: Int. J. Quantum Chem. 10 (1976), 325 S

    Article  Google Scholar 

  22. Ziegler, T.; Rauk, A.: In: Theor. Chim. Acta 46 (1977), 1 S

    Google Scholar 

  23. London, F.; Heitler, W.: In: Z. Phys. 44 (1927), 455 S

    Article  Google Scholar 

  24. Bickelhaupt, F. M.; Baerends, E. J.; Lipkowitz, K. B. (Hrsg.); Boyd, D. B. (Hrsg.): Rev. Comput. Chem. New-York: Wiley-VCH, 2000. — 1 S

    Google Scholar 

  25. Velde, G. te; Bickelhaupt, F. M.; Baerends, E. J.; Gisbergen, S. J. A.; Guerra, C. F.; Ziegler, T.: In: J. Comput. Chem. 22 (2001), 931 S

    Article  Google Scholar 

  26. Bickelhaupt, F. M.; Nibbering, N. M.; Wezenbeek, E. M.; Baerends, E. J.: In: J. Phys. Chem. 96 (1992), 4864 S

    Article  Google Scholar 

  27. Huber, K. P.; Herzberg, G.: Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules. New York: Van Nostrand-Reinhold, New York, 1979

    Google Scholar 

  28. Lide, D. R. (Hrsg.): CRC Handbook of Chemistry and Physics. 81. CRC Press, Boca Raton, 2000

    Google Scholar 

  29. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B.: In: J. Am. Chem. Soc. 117 (1995), 11299 S

    Article  Google Scholar 

  30. Bruna, P. J.; Dilabio, G. A.; Wright, J. S.: In: J. Phys. Chem. 96 (1992), 6269 S

    Article  Google Scholar 

  31. Demachy, I.; Volatron, F.: In: J. Phys. Chem. 98 (1994), 10728 S

    Article  Google Scholar 

  32. Koput, J.: In: J. Mol. Spectrosc. 115 (1986), 438 S

    Article  Google Scholar 

  33. Ruscic, B.; Berkowitz, J.: In: J. Chem. Phys. 95 (1991), 4378 S

    Article  Google Scholar 

  34. Jouany, C.; Barthelat, J. C.; Daudey, J. P.: In: Chem. Phys. Lett. 136 (1987), 52 S

    Article  Google Scholar 

  35. Demaison, J.; Hegelund, F.; Burger, H.: In: J. Mol. Struct. 413 (1997), 447 S

    Article  Google Scholar 

  36. Petz, W; Kutschera, C; Heitbaum, M; Frenking, G; Tonner, R; Neumüller, B: In: Inorg. Chem. 44 (2005), Nr. 5, 1263 S

    Article  Google Scholar 

  37. Ramirez, F.; Desai, N. B.; Hansen, B.; McKelvie, N.: In: J. Am. Chem. Soc. 83 (1961), 3539 S

    Article  Google Scholar 

  38. Matthews, C. N.; Birum, G. H.: In: Acc. Chem. Res. 2 (1969), 373 S

    Article  Google Scholar 

  39. Csaszar, P.; Pulay, P.: In: J. Mol. Struct. 114 (1984), 31 S

    Article  Google Scholar 

  40. Koga, T.; Kobayashi, H.: In: J. Chem. Phys. 82 (1985), 1437 S

    Article  Google Scholar 

  41. Rappe, A. K.; GoddardIII, W.A.: In: J. Chem. Phys. 95 (1991), 3358 S

    Article  Google Scholar 

  42. Goldfarb, D.: In: Math. Comput. 24 (1970), 23 S

    Article  MATH  MathSciNet  Google Scholar 

  43. Cizek, J.; Paldus, J.: In: J. Chem. Phys. 47 (1967), 3976 S

    Article  Google Scholar 

  44. Rappe, A.K.; Casewit, C. J.; Colwell, K. S.; GoddardIII, W. A.; Skiff, W. M.: In: J. Am. Chem. Soc. 114 (1992), 10024 S

    Article  Google Scholar 

  45. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J.E.: In: J. Am. Chem. Soc. 101 (1979), 2550 S

    Article  Google Scholar 

  46. Roothaan, C. C. J.: In: Rev. Mod. Phys. 32 (1960), 179 S

    Article  MATH  MathSciNet  Google Scholar 

  47. Perdew, J. P.: In: Phys. Rev. B 45 (1992), 13244 S

    Article  Google Scholar 

  48. Helgaker, T.: In: Chem. Phys. Lett. 182 (1991), 503 S

    Article  Google Scholar 

  49. Dunning, T. H.: In: J. Chem. Phys. 90 (1989), 1007 S

    Article  Google Scholar 

  50. Woon, D. E.; Dunning, T. H.: In: J. Chem. Phys. 98 (1993), 1358 S

    Article  Google Scholar 

  51. Vicente, J.; Singhal, A. R.: In: Organometallics 21 (2002), 5887 S

    Article  Google Scholar 

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Authors and Affiliations

  1. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße, 35032, Marburg, Germany

    Ralf Tonner & Gernot Frenking

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  1. Ralf Tonner
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  2. Gernot Frenking
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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Zellescher Weg 12-14, 01169, Dresden, Germany

    Wolfgang E. Nagel

  2. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Nobelstraße 19, 70569, Stuttgart, Germany

    Michael Resch

  3. Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Universität Heidelberg, Im Neuenheimer Feld 368, 69120, Heidelberg, Germany

    Willi Jäger

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Tonner, R., Frenking, G. (2006). Computational Chemistry. In: Nagel, W.E., Resch, M., Jäger, W. (eds) High Performance Computing in Science and Engineering’ 05. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-29064-8_19

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