The accuracy of ab initio molecular geometries for systems containing second-row atoms

Journal of Chemical Physics

Volumn 123, Issue 18, 2005, Pages

  Coriani, Sonia ^a   Marchesan, Domenico ^a   Gauss, Jürgen ^b   Hättig, Christof ^c   Helgaker, Trygve ^d   Jørgensen, Poul ^e  

^a UNIVERSITY OF TRIESTE   (Italy)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^d UNIVERSITY OF OSLO   (Norway)

^e AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MODELS; HARTREE-FOCK THEORY; MOLECULAR GEOMETRIES;

APPROXIMATION THEORY; CORRELATION METHODS; ERROR ANALYSIS; GEOMETRY; PROBABILITY DENSITY FUNCTION; STATISTICAL METHODS;

MOLECULAR DYNAMICS;

EID: 27644591254     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2104387     Document Type: Article

References (73)

1. T. Helgaker, T. A. Ruden, P. Jørgensen, J. Olsen, and W. Klopper, J. Phys. Org. Chem. 17, 913 (2004).
2. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
3. A. Szabo and N. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1982).
4. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
5. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
6. S. Sæbø and J. Almlöf, Chem. Phys. Lett. 154, 83 (1989).
7. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
8. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
9. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
10. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
11. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
12. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
13. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
14. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
15. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
16. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
17. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
18. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
19. K. L. Bak, J. Gauss, P. Jørgensen, J. Olsen, T. Helgaker, and J. F. Stanton, J. Chem. Phys. 114, 6548 (2001).
20. F. Pawlowski, P. Jørgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K. L. Bak, and J. F. Stanton, J. Chem. Phys. 116, 6482 (2002).
21. C. Puzzarini, Phys. Chem. Chem. Phys. 6, 344 (2004).
22. J. Vazquez and J. F. Stanton, J. Phys. Chem. A 106, 4429 (2002).
23. G. Winnewisser, F. Lewen, S. Thorwirth, M. Behnke, J. Hahn, J. Gauss, and E. Herbst, Chem.-Eur. J. 9, 5501 (2003).
24. T. Helgaker, H. J. A. Jensen, P. Jørgensen, computer code DALTON Release 1.2, 2001, see http://www.kjemi.uio.no/software/dalton/dalton.html.
25. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, computer code ACESII, 1992, see also http://www.aces2.de.
26. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992).
27. K. Hald, A. Halkier, P. Jørgensen, S. Coriani, C. Hättig, and T. Helgaker, J. Chem. Phys. 118, 2985 (2003).
28. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
29. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
30. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2623 (1991).
31. See EPAPS Document No. E-JCPSA6-123-304540 for the complete set of data. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps. html).
32. W. Klopper, J. Noga, H. Koch, and T. Helgaker, Theor. Chem. Acc. 97, 164 (1997).
33. A. Halkier, P. Jørgensen, J. Gauss, and T. Helgaker, Chem. Phys. Lett. 274, 235 (1997).
34. D. A. Feller and J. A. Sordo, J. Chem. Phys. 112, 5604 (2000).
35. T. A. Ruden, T. Helgaker, P. Jørgensen, and J. Olsen, J. Chem. Phys. 121, 5874 (2004).
36. M. Heckert, M. Kállay, and J. Gauss, Mol. Phys. 103, 2109 (2005).
37. M. Heckert, M. Kállay, J. Gauss, D. Tew, and W. Klopper (to be submitted).
38. F. Pawlowski, A. Halkier, P. Jørgensen, K. L. Bak, T. Helgaker, and W. Klopper, J. Chem. Phys. 118, 2539 (2003).
39. J. Gauss and J. F. Stanton, J. Chem. Phys. 116, 1773 (2002).
40. S. A. Kucharski, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 302, 295 (1999).
41. S. A. Kucharski, M. Kolaski, and R. J. Bartlett, J. Chem. Phys. 114, 892 (2001).
42. M. Musial, S. A. Kucharski, M. Kolaski, and R. J. Bartlett, J. Mol. Struct.: THEOCHEM 547, 269 (2001).
43. S. Hirata, T. Yanai, W. A. de Jong, T. Nakajima, and K. Hirao, J. Chem. Phys. 120, 3297 (2004).
44. C. L. Janssen and I. M. Beck Nielsen, Chem. Phys. Lett. 290, 423 (1998).
45. I. M. Beck Nielsen and C. L. Janssen, Chem. Phys. Lett. 310, 568 (1999).
46. J. F. Stanton, C. L. Lopreore, and J. Gauss, J. Chem. Phys. 108, 7190 (1998).
47. P. Pulay, W. Meyer, and J. Boggs, J. Chem. Phys. 68, 5077 (1968).
48. W. Darlene Anderson, M. C. L. Gerry, and R. Wellington Davis, J. Mol. Spectrosc. 115, 117 (1986).
49. C. Puzzarini, R. Tarroni, P. Palmieri, J. Demaison, and M. L. Senent, J. Chem. Phys. 105, 3132 (1996).
50. P. H. Turner, L. Halonen, and I. M. Mills, J. Mol. Spectrosc. 88, 402 (1981).
51. G. Cazzoli, C. Degli Esposti, P. Palmieri, and S. Simeone, J. Mol. Spectrosc. 97, 165 (1983).
52. J. Lahaye, R. Vandenhaute, and A. Fayt, J. Mol. Spectrosc. 123, 48 (1987).
53. P. Turner and I. Mills, Mol. Phys. 46, 161 (1982).
54. K. P. Huber and G. H. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
55. L. Bizzocchi and C. Degli Esposti, J. Chem. Phys. 115, 7041 (2001).
56. T. H. Edwards, N. K. Moncur, and L. E. Snyder, J. Chem. Phys. 46, 2139 (1967).
57. D. A. Helms and W. Gordy, J. Mol. Spectrosc. 66, 206 (1977).
58. V. Meyer, D. Sutter, and H. Dreizler, Z. Naturforsch., A: Phys. Sci. 46, 710 (1991).
59. Y. Morino, M. Tanimoto, and S. Saito, Acta Chem. Scand., Ser. A 42, 346 (1988).
60. J. Flaud and W. J. Lafferty, J. Mol. Spectrosc. 161, 396 (1993).
61. J. Lindenmayer, H. D. Rudolph, and H. Jones, J. Mol. Spectrosc. 119, 56 (1986).
62. K. Ohno, H. Matsuura, Y. Endo, and E. Hirota, J. Mol. Spectrosc. 111, 73 (1985).
63. C. Yamada, H. Kanamori, E. Hirota, N. Nishiwaki, N. Itabashi, K. Kato, and T. Goto, J. Chem. Phys. 91, 4582 (1989).
64. J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, and W. J. Lafferty, in Landolt-Börnstein: Structure Data of Free Polyatomic Molecules, edited by, K. Hellwege, and, A. M. Hellwege, Landolt-Börnstein, New Series, Group II, Vol. 15 (Springer, Berlin, 1987).
65. H. Shoji, T. Tanaka, and E. Hirota, J. Mol. Spectrosc. 47, 268 (1973).
66. L. Bizzocchi, C. Degli Esposti, and C. Puzzarini, J. Mol. Spectrosc. 216, 177 (2002).
67. M. Sugie, M. Ayabe, H. Takeo, and C. Matsumura, J. Mol. Struct. 352/353, 259 (1995).
68. J. Demaison, L. Margul̀s, J. M. L. Martin, and J. E. Boggs, Phys. Chem. Chem. Phys. 4, 87 (2002).
69. A. G. Gerhikov, V. P. Spiridonov, and E. Z. Zasorin, J. Mol. Struct.: THEOCHEM 99, 1 (1983).
70. L. Bizzocchi, L. Cludi, C. Degli Esposti, and A. Giorgi, J. Mol. Spectrosc. 204, 275 (2000).
71. M. Fujitake and E. Hirota, Spectrochim. Acta, Part A 50, 1345 (1994).
72. W. W. Harper and D. J. Clouthier, J. Chem. Phys. 106, 9461 (1997).
73. J. L. Duncan, Mol. Phys. 28, 1177 (1974).