Towards an accurate gold carbonyl binding energy in AuCO+: Basis set convergence and a comparison between density functional and conventional methods

Journal of Chemical Physics

Volumn 108, Issue 10, 1998, Pages 3876-3885

  Dargel, Thomas K ^a   Hertwig, Roland H ^a   Koch, Wolfram ^a   Horn, Hans ^b  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000677538     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475791     Document Type: Article

References (55)

1. The term basis set superposition error was introduced by B. Liu and A. D. McLean, J. Chem. Phys. 59, 4557 (1973); while the phenomen as such was first pointed out by N. R. Kestner, ibid. 48, 252 (1968).
2. The term basis set superposition error was introduced by B. Liu and A. D. McLean, J. Chem. Phys. 59, 4557 (1973); while the phenomen as such was first pointed out by N. R. Kestner, ibid. 48, 252 (1968).
3. S. Scheiner, in Reviews in Computational Chemistry, Vol. 2, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1991), and references therein.
4. For leading references and a general description of the BSSE and the basis set incompleteness problem see, e.g., T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore 1995); F. B. van Duijneveldt, in Molecular Interactions, edited by S. Scheiner (Wiley, New York, 1997); B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989); D. Feller, ibid. 96, 6104 (1992); S. Saebø, W. Tong, and P. Pulay, ibid. 98, 2170 (1993); L. A. Barnes, B. Liu, and R. Lindh, ibid. 98, 3978 (1993).
5. For leading references and a general description of the BSSE and the basis set incompleteness problem see, e.g., T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore 1995); F. B. van Duijneveldt, in Molecular Interactions, edited by S. Scheiner (Wiley, New York, 1997); B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989); D. Feller, ibid. 96, 6104 (1992); S. Saebø, W. Tong, and P. Pulay, ibid. 98, 2170 (1993); L. A. Barnes, B. Liu, and R. Lindh, ibid. 98, 3978 (1993).
6. For leading references and a general description of the BSSE and the basis set incompleteness problem see, e.g., T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore 1995); F. B. van Duijneveldt, in Molecular Interactions, edited by S. Scheiner (Wiley, New York, 1997); B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989); D. Feller, ibid. 96, 6104 (1992); S. Saebø, W. Tong, and P. Pulay, ibid. 98, 2170 (1993); L. A. Barnes, B. Liu, and R. Lindh, ibid. 98, 3978 (1993).
7. For leading references and a general description of the BSSE and the basis set incompleteness problem see, e.g., T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore 1995); F. B. van Duijneveldt, in Molecular Interactions, edited by S. Scheiner (Wiley, New York, 1997); B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989); D. Feller, ibid. 96, 6104 (1992); S. Saebø, W. Tong, and P. Pulay, ibid. 98, 2170 (1993); L. A. Barnes, B. Liu, and R. Lindh, ibid. 98, 3978 (1993).
8. For leading references and a general description of the BSSE and the basis set incompleteness problem see, e.g., T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore 1995); F. B. van Duijneveldt, in Molecular Interactions, edited by S. Scheiner (Wiley, New York, 1997); B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989); D. Feller, ibid. 96, 6104 (1992); S. Saebø, W. Tong, and P. Pulay, ibid. 98, 2170 (1993); L. A. Barnes, B. Liu, and R. Lindh, ibid. 98, 3978 (1993).
9. For leading references and a general description of the BSSE and the basis set incompleteness problem see, e.g., T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore 1995); F. B. van Duijneveldt, in Molecular Interactions, edited by S. Scheiner (Wiley, New York, 1997); B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989); D. Feller, ibid. 96, 6104 (1992); S. Saebø, W. Tong, and P. Pulay, ibid. 98, 2170 (1993); L. A. Barnes, B. Liu, and R. Lindh, ibid. 98, 3978 (1993).
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23. +.
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44. Complete information about the basis sets can be requested from the authors: thda0531@argon.chem.tu-berlin.de.
45. MOLPRO is a package of ab initio programs written by H.-J. Werner, and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh.
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48. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970); For a recent review on the current status of the discussion about the counterpoise correction, see Refs. 2 and 3, and J. H. van Lenthe, J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Duijneveldt, in Advances in Chemical Physics, Vol. LXIX: Ab Initio Methods in Quantum Chemistry II, edited by K. P. Lawley (Wiley, New York, 1987); F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. 94, 1873 (1994).
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50. A similar effect was recently observed by M. C. Holthausen, C. Heinemann, H. H. Cornehl, W. Koch, and H. Schwarz, J. Chem. Phys. 102, 4931 (1995); M. C. Holthausen, M. Mohr, and W. Koch, Chem. Phys. Lett. 240, 245 (1995).
51. A similar effect was recently observed by M. C. Holthausen, C. Heinemann, H. H. Cornehl, W. Koch, and H. Schwarz, J. Chem. Phys. 102, 4931 (1995); M. C. Holthausen, M. Mohr, and W. Koch, Chem. Phys. Lett. 240, 245 (1995).
52. See, e.g., P. E. M. Siegbahn, in Advances in Chemical Physics, Vol. XCIII, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), p. 352.
53. P. R. Taylor, in Lecture Notes in Quantum Chemistry, edited by B. O. Roos (Springer, Berlin, 1992), p. 396.
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55. Taken from: The Handbook of Chemistry and Physics, 60th ed., edited by R. C. Weast and M. J. Astle (CRC, Boca Raton, Florida, 1980).