Skip to main content
SpringerLink
Log in
Book cover

Methods in Computational Molecular Physics pp 71–93Cite as

Basis Sets

  • Chapter

Part of the book series: NATO ASI Series ((ASIC,volume 113))

Abstract

The problem of constructing basis sets for use in molecular electronic structure calculations is discussed. Recent progress is reviewed paying particular attention to the use of even-tempered basis sets, universal basis sets and systematic sequences of basis sets. The importance of basis functions containing higher harmonics in calculations which take account of electron correlation effects is briefly examined.

This is a preview of subscription content, log in via an institution.

Chapter
USD   29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD   169.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD   219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD   219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Froese Fischer, C. 1977: The Hartree-Fock Method for Atoms, Wiley, New York.

    Google Scholar 

  2. Christiansen, P.A., and McCullough Jr., E.A.: 1977, J. Chem Phys. 67, 1877.

    Article  ADS  Google Scholar 

  3. Bunge, C.F.: 1980, Physica Scripta 21, 328.

    Article  ADS  Google Scholar 

  4. Krishnan, R, Binkley, J.S., Seeger, R., and Pople, J.A.: 1980, J. Chem. Phys. 72, 650.

    Article  ADS  Google Scholar 

  5. Wilson, S. and Silver, D.M.: 1980, J. Chem. Phys. 72, 2159.

    Article  ADS  Google Scholar 

  6. Wilson, S, and Guest, M.F.: 1981, J. Phys. B: At. Mol. Phys. 14 1709.

    Article  ADS  Google Scholar 

  7. See, for example, J. Paldus, 1976, Theoretical Chemistry, Advances and Perspectives 2, 131.

    Google Scholar 

  8. Klahn, B, and Bingel, W.: 1977, Intern. J. Quantum Chem. 11 934; Klahn, B.: 1981, Adv. Quantum Chem. 13, 155.

    Article  Google Scholar 

  9. Klahn, B, and Bingel, W.: 1977, Intern. J. Quantum Chem. 11 934; Klahn, B.: 1981, Adv. Quantum Chem. 13, 155.

    Article  ADS  Google Scholar 

  10. See, for example, Bishop, D.M., 1967 Adv. Quantum Chem. 3, 25.

    Article  ADS  Google Scholar 

  11. Ladik, J. and Cizek, J.: 1980, J. Chem. Phys. 73, 2357.

    Article  ADS  Google Scholar 

  12. Saunders, V.R.: This volume.

    Google Scholar 

  13. Steinborn, O.: This volume.

    Google Scholar 

  14. Boys, S.F. and Bernadi, F.: 1970, Molec. Phys. 19, 553.

    Article  ADS  Google Scholar 

  15. McLean, A.D. and Chandler, G.S.: 1980, J. Chem. Phys. 72, 5639.

    Article  ADS  Google Scholar 

  16. Mayer, W.. Hariharan, P.C. and Kutzelnigg, W.: 1980, J. Chem. Phys. 73, 1880.

    Article  ADS  Google Scholar 

  17. Kutzelnigg, W.: 1980, J. Chem. Phys. 73, 343.

    Article  MathSciNet  ADS  Google Scholar 

  18. Muntz, H.: 1914, Festschrift, H.A. Schwartz, 303.

    Google Scholar 

  19. Szasz, O.: 1926, Math. Ann. 77

    Google Scholar 

  20. Higgins, J.R.: 1977, Completeness and basis properties of sets of special functions, Cambridge University Press.

    Book  MATH  Google Scholar 

  21. van Duijneveldt, F.: 1971, IBM Techn. Res. Rept. RJ948.

    Google Scholar 

  22. Čársky, P. and Urban, M., 1980, Ab initio calculations. Methods and applications in chemistry, Springer-Verlag.

    Google Scholar 

  23. See, for example, Ebbing, D.D.: J. Chem. Phys. 1962, 36, 1361.

    Article  ADS  Google Scholar 

  24. Starykh, V.V. and Kapyshev, V.V.: 1980, J. Chem. Phys. 72, 2713.

    Article  ADS  Google Scholar 

  25. Mogilevsky, O.A., Ponomerev, L.I. and Vukajlovic, F.R.: 1980, J. Phys. B: At. Mol. Phys. 13, 2489 and references therein.

    Article  ADS  Google Scholar 

  26. Silverstone, H.J., Carroll, D. P. and Silver, D.M.: 1978, J. Chem. Phys. 68, 616

    Article  ADS  Google Scholar 

  27. Hall, G.G.: 1959, Rept. Progr. Phys. 22, 1.

    Article  ADS  Google Scholar 

  28. Burden, F.R. and Wilson, R.M.: 1973, Adv. Phys. 21, 825.

    Article  ADS  Google Scholar 

  29. Silver, D.M.: 1970, Chem. Phys. Letters. 7, 511.

    Article  ADS  Google Scholar 

  30. Dunning Jr., T.H. and Hay, P.J.: 1977, Methods in Electronic Structure Theory, edited by H.F. Schaefer I II, Plenum, New York.

    Google Scholar 

  31. Ahlrichs, R. and Taylor, P.: 1981, J. chim, Phys. 78, 315.

    Google Scholar 

  32. Wilson, S.: 1983, Electron correlation in molecules, Clarendon Press, Oxford.

    Google Scholar 

  33. See, for example, Collins, J.B., van R. Schleyer, P., Binkley, J.S. and Pople J.A., 1976, J. Chem. Phys. 64, 5142; Tatewaki, H, and Huzinaga, S. 1980, J. Chem. Phys. 72, 399; Tavouktsoglou, A. and Huzinaga, S, 1980, J. Chem. Phys. 72, 1385; see also Binkley, J.S. Pople, J.A. and Hehre, W.J. 1980, J. Am. Chem. Soc. 102, 939 for a discussion of the defiencies of the STO- 3G basis set of Pople and co-workers.

    Article  ADS  Google Scholar 

  34. See, for example, Collins, J.B., van R. Schleyer, P., Binkley, J.S. and Pople J.A., 1976, J. Chem. Phys. 64, 5142; Tatewaki, H, and Huzinaga, S. 1980, J. Chem. Phys. 72, 399; Tavouktsoglou, A. and Huzinaga, S, 1980, J. Chem. Phys. 72, 1385; see also Binkley, J.S. Pople, J.A. and Hehre, W.J. 1980, J. Am. Chem. Soc. 102, 939 for a discussion of the defiencies of the STO- 3G basis set of Pople and co-workers.

    Article  ADS  Google Scholar 

  35. See, for example, Collins, J.B., van R. Schleyer, P., Binkley, J.S. and Pople J.A., 1976, J. Chem. Phys. 64, 5142; Tatewaki, H, and Huzinaga, S. 1980, J. Chem. Phys. 72, 399; Tavouktsoglou, A. and Huzinaga, S, 1980, J. Chem. Phys. 72, 1385; see also Binkley, J.S. Pople, J.A. and Hehre, W.J. 1980, J. Am. Chem. Soc. 102, 939 for a discussion of the defiencies of the STO- 3G basis set of Pople and co-workers.

    Article  ADS  Google Scholar 

  36. See, for example, Collins, J.B., van R. Schleyer, P., Binkley, J.S. and Pople J.A., 1976, J. Chem. Phys. 64, 5142; Tatewaki, H, and Huzinaga, S. 1980, J. Chem. Phys. 72, 399; Tavouktsoglou, A. and Huzinaga, S, 1980, J. Chem. Phys. 72, 1385; see also Binkley, J.S. Pople, J.A. and Hehre, W.J. 1980, J. Am. Chem. Soc. 102, 939 for a discussion of the defiencies of the STO- 3G basis set of Pople and co-workers.

    Article  Google Scholar 

  37. Sadlej, A.J.: 1977, Chem. Phys. Letters, 47, 50; 1978 Acta Phys. Polon. 53, 297; see also Wilson, S, and Sadlej, A.J. 1981, Theoret. chim. Acta. 60, 19.

    Article  ADS  Google Scholar 

  38. Sadlej, A.J.: 1977, Chem. Phys. Letters, 47, 50; 1978 Acta Phys. Polon. 53, 297; see also Wilson, S, and Sadlej, A.J. 1981, Theoret. chim. Acta. 60, 19.

    Google Scholar 

  39. Sadlej, A.J.: 1977, Chem. Phys. Letters, 47, 50; 1978 Acta Phys. Polon. 53, 297; see also Wilson, S, and Sadlej, A.J. 1981, Theoret. chim. Acta. 60, 19.

    Article  Google Scholar 

  40. Ahlrichs, R: 1974, Theoret. Chim. Acta. 33, 157.

    Article  Google Scholar 

  41. Cade, P.E. and Huo, W.M.: 1967, J. Chem. Phys. 47, 614, 649.

    Article  ADS  Google Scholar 

  42. Reeves, C.M.: 1963, J. Chem. Phys. 39, 1.

    Article  ADS  Google Scholar 

  43. Ruedenberg, K., Raffenetti, R,C, and Bardo. R.: 1973, in Energy, Structure and Reactivity. Proceedings of the 1972 Boulder Conference on Theoretical Chemistry, Wiley, New York.

    Google Scholar 

  44. Raffenetti, R.C. and Ruedenberg, K: 1973, J. Chem. Phys. 59, 5978.

    Article  ADS  Google Scholar 

  45. Raffenetti, R.C. and Ruedenberg, K.: 1973 J. Chem. Phys. 58, 4452; 59 5936.

    Article  ADS  Google Scholar 

  46. Bardo, R.D. and Ruedenberg, K.: 1973 J. Chem. Phys. 59, 5956, 5966; 1974 ibid 60, 918.

    Article  ADS  Google Scholar 

  47. Guest, M.F. and Wilson, S.: 1981, Supercomputers in Chemistry, edited by P. Lykos and I. Shavitt, American Chemical Society Washington D.C.

    Google Scholar 

  48. Silver, D.M., Wilson, S. and Nieupoort, W.C.: 1978, Int. J. Quantum Chem. 14, 635.

    Article  Google Scholar 

  49. Silver, D.M. and Nieupoort, W.C.: 1978, Chem. Phys. Letters 57, 421.

    Article  ADS  Google Scholar 

  50. Silver, D.M. and Wilson, S.: 1978, J. Chem. Phys. 69, 3787.

    Article  ADS  Google Scholar 

  51. Wilson, S. and Silver, D.M.: 1979, Chem. Phys. Letters. 63. 367.

    Article  ADS  Google Scholar 

  52. Mezey, P.: 1979, Theoret. Chim. Acta. 53, 187

    Article  Google Scholar 

  53. Wilson, S. and Silver, D.M.: 1982, J. Chem. Phys. 77 (1 Oct).

    Google Scholar 

  54. Bender, C.F. and Davidson, E.R.: 1966, J. Phys. Chem. 70, 2675.

    Article  Google Scholar 

  55. Bender, C.F. and Davidson, E.R.: 1969, Phys. Rev. 183, 23

    Article  ADS  Google Scholar 

  56. Meyer, W. and Rosmus, P.: 1975, J. Chem. Phys. 63, 2356.

    Article  ADS  Google Scholar 

  57. Wilson, S. and Silver D.M.: 1977, J. Chem. Phys. 66, 5400.

    Article  ADS  Google Scholar 

  58. Werner, H.-J. and Reinsch, E.-A.: 1981, Proc. 5th Seminar on Computational Problems in Quantum Chemistry, ed. P.Th. van Duijnen and W.C. Nieuwpoort, Groningen.

    Google Scholar 

  59. Wilson, S.: 1981, Specialist Periodical Reports: Theoretical Chemistry 4, 1.

    Google Scholar 

  60. Langhoff, S. and Davidson, E.R.: 1974, Int. J. Quantum Chem. 8, 61.

    Article  Google Scholar 

  61. Wilson, S. and Silver, D.M.: 1977, J. Chem. Phys. 67, 1689.

    Article  ADS  Google Scholar 

  62. Siu, A.K.Q. and Davidson, E.R.: 1970, Int. J. Quantum Chem. 4, 223.

    Article  Google Scholar 

  63. Bartlett, R.J., Wilson, S. and Silver, D.M.: 1977, Int. J. Quantum Chem. 13, 737.

    Article  Google Scholar 

  64. Wilson, S, Silver, D.M. and Bartlett, R.J.: 1977, Molec. Phys, 33, 1177.

    Article  ADS  Google Scholar 

  65. Schwartz, C.M.: 1963, Methods in Computational Physics, 2, 241.

    Google Scholar 

  66. Schmidt, M.W. and Ruedenberg, K: 1979, J. Chem. Phys. 71, 3951.

    Article  ADS  Google Scholar 

  67. Feller, D.F. and Ruedenberg, K: 1979, Theoret, Chem. Acta. 52, 231.

    Google Scholar 

  68. Wilson, S.: 1980, Theoret. Chim. Acta. 57, 53.

    Article  Google Scholar 

  69. Hartree, D.R.: 1948, Proc. Cambridge, Philos. Soc. 45, 230.

    Article  MathSciNet  ADS  Google Scholar 

  70. Roothaan, C.C.J, and Bagus, P.S.: 1963, Methods in Computational Physics, 2, 47.

    Google Scholar 

  71. Wilson, S.: 1980, Theoret. Chim. Acta. 58, 31.

    Article  Google Scholar 

  72. Cooper, D.L. and Wilson S.: 1982, J. Chem. Phys. (in press).

    Google Scholar 

  73. Cooper, D.L. and Wilson, S.: 1982, J. Chem. Phys. (in press).

    Google Scholar 

  74. Wilson, S.: 1981, Chem. Phys. Letters, 81, 467

    Article  ADS  Google Scholar 

  75. Cooper, D.L. and Wilson S.: 1982, J. Phys. B: At. Mol. Phys. 15, 493.

    Article  ADS  Google Scholar 

  76. Cooper, D.L. and Wilson, S.: 1982, J. Chem. Phys. 76, 6088.

    Article  ADS  Google Scholar 

  77. Schwartz, C.M.: 1962, Phys. Rev. 126, 1015.

    Article  ADS  Google Scholar 

  78. Carroll, D.P., Silverstone, H, and Metzger, R.M.: 1979, J. Chem. Phys. 71, 4142.

    Article  ADS  Google Scholar 

  79. Jankowski, K. and Malinowski, P.: 1980, Phys. Rev. A22, 51.

    ADS  Google Scholar 

  80. Wilson, S.: 1982, J. Phys. B: At. Mol. Phys. 15, L191.

    Article  ADS  Google Scholar 

  81. Eggarter, E. and Eggarter, T.P.: 1978, J. Phys. B: At. Mol. Phys. 11, 1157.

    Article  ADS  Google Scholar 

  82. Eggarter, E. and Eggarter, T.P.: 1978, J. Phys. B: At. Mol. Phys. 11, 2069.

    Article  ADS  Google Scholar 

  83. Eggarter, E. and Eggarter, T.P.: 1978, J. Phys. B: At. Mol. Phys. 11, 2969.

    Article  ADS  Google Scholar 

  84. Eggarter, T.P. and Eggarter, E.: 1978, J. Phys. B: At. Mol. Phys. 11, 3635.

    Article  ADS  Google Scholar 

  85. Jankowski, K. and Malinowski, P.: 1978, Chem. Phys. Lett. 54, 68.

    Article  ADS  Google Scholar 

  86. Jankowski, K., Malinowski, P. and Polasik, M.: 1979, J. Phys. B: At. Mol. Phys. 12, 345.

    Article  ADS  Google Scholar 

  87. Jankowski, K., Malinowski, P. and Polasik, M.: 1979, J. Phys. B: At. Mol. Phys. 12, 3157.

    Article  ADS  Google Scholar 

  88. Jankowski, K., Malinowski, P. and Polasik, M.: 1980, J. Phys. B: At. Mol. Phys. 13, 3909.

    Article  ADS  Google Scholar 

  89. Jankowski, K., Malinowski, P. and Polasik, M.: 1980, Phys. Rev. A22, 51.

    ADS  Google Scholar 

  90. Jankowski, K., Rutkowska, D. and Rutkowski, A.: 1982, J. Phys. B: At. Mol. Phys. 15, 1137.

    Article  ADS  Google Scholar 

  91. Poirier, R.A., Daudel, R., Mezey, P.O. and Csizmadia, I.G.: 1980, Int. J. Quantum Chem. 18, 715.

    Article  Google Scholar 

  92. McDowell, K.: 1979, J. Chem. Phys. 70, 3149.

    Article  ADS  Google Scholar 

  93. McDowell, K.: 1979, Int. J. Quantum Chem. Symp. 13, 51

    Google Scholar 

  94. McDowell, K.: 1980, Int. J. Quantum Chem. 17, 895.

    Article  Google Scholar 

  95. Hockney, R.W. and Jesshope, C.R., 1981. Parallel Computers, Adam Hilger, Bristol.

    MATH  Google Scholar 

  96. Mflops = Millions of floating point operators per second.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Theoretical Chemistry Department, University of Oxford, 1 South Parks Road, Oxford, UK

    S. Wilson

Authors
  1. S. Wilson
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Max-Planck-Institute for Physics and Astrophysics, Garching, West Germany

    G. H. F. Diercksen

  2. Theoretical Chemistry Department, University of Oxford, Oxford, UK

    S. Wilson

Rights and permissions

Reprints and permissions

Copyright information

© 1983 D. Reidel Publishing Company, Dordrecht, Holland

About this chapter

Cite this chapter

Wilson, S. (1983). Basis Sets. In: Diercksen, G.H.F., Wilson, S. (eds) Methods in Computational Molecular Physics. NATO ASI Series, vol 113. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7200-1_3

Download citation

  • DOI: https://doi.org/10.1007/978-94-009-7200-1_3

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-7202-5

  • Online ISBN: 978-94-009-7200-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation