Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

Journal of Chemical Physics

Volumn 112, Issue 21, 2000, Pages 9229-9242

  Bak, Keld L ^a   Jørgensen, Poul ^b   Olsen, Jeppe ^b   Helgaker, Trygve ^c,e   Klopper, Wim ^d  

^a UNI C ^*  (Denmark)

^b AARHUS UNIVERSITY   (Denmark)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UTRECHT UNIVERSITY   (Netherlands)

^e UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIZATION; CHEMICAL REACTIONS; CORRELATION METHODS; ENTHALPY; EXTRAPOLATION; GROUND STATE; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OPTIMIZATION; PERTURBATION TECHNIQUES;

ELECTRONIC WAVE FUNCTION; ISOGYRIC REACTIONS; VALENCE CONTRIBUTIONS;

ELECTRONIC STRUCTURE;

EID: 0033706443     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481544     Document Type: Article

References (67)

1. F. Jensen, Introduction to Computational Chemistry (Wiley, Chichester, 1999).
2. T. Helgaker, P. Jørgensen, and J. Olsen, in Molecular Electronic Structure Theory (Wiley, Chichester, 2000).
3. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
4. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
5. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
6. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
7. A. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
8. T. H. Dunning, Jr., K. A. Peterson, and D. E. Woon, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998).
9. K. L. Bak, A. Halkier, P. Jørgensen, J. Olsen, T. Helgaker, and W. Klopper (unpublished).
10. C. Schwartz, Phys. Rev. 126, 1015 (1962).
11. D. P. Carroll, H. J. Silverstone, and R. M. Metzger, J. Chem. Phys. 71, 4142 (1979).
12. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
13. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992).
14. J. Noga, W. Kutzelnigg, and W. Klopper, Chem. Phys. Lett. 199, 497 (1992).
15. J. Noga, W. Klopper, and W. Kutzelnigg, in Recent Advances in Coupled-Cluster Methods, Recent Advances in Computational Chemistry, edited by R. J. Bartlett (World Scientific, Singapore, 1997).
16. W. Klopper, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998).
17. D. J. Feller, J. Chem. Phys. 96, 6104 (1992).
18. D. J. Feller, J. Chem. Phys. 98, 7059 (1993).
19. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
20. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
21. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
22. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
23. J. M. L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999).
24. J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997).
25. D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998).
26. D. Feller and K. A. Peterson, J. Chem. Phys. 110, 8384 (1999).
27. P. L. Fast, M. L. Sánchez, and D. G. Truhlar, J. Chem. Phys. 111, 2921 (1999).
28. W. Klopper, K. L. Bak, P. Jørgensen, J. Olsen, and T. Helgaker, J. Phys. B 32, R103 (1999).
29. G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochterski, J. A. Montgomery. Jr., and M. Frisch, J. Chem. Phys. 109, 10570 (1998).
30. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
31. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
32. K. L. Bak, P. Jørgensen, J. Olsen, T. Helgaker, and J. Gauss (to be submitted).
33. ACESH, an ab initio program system, authored by J. T. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett.
34. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, H. Koch, J. Olsen, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, A. Halkier, H. Heiberg, D. Jonsson, S. Kirpekar, R. Kobayashi, A. Sánchez de Merás, K. V. Mikkelsen, P. Norman, M. J. Packer, K. Ruud, T. Saue, P. R. Taylor, and O. Vahtras, DALTON, an ab initio electronic structure program.
35. H. Koch, O. Christiansen, R. Kobayashi, P. Jørgensen, and T. Helgaker, Chem. Phys. Lett. 228, 233 (1994).
36. H. Koch, A. Sánchez de Merás, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996).
37. H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 104, 9528 (1996).
38. C. E. Moore, in Atomic Energy Levels Circ 467 (National Bureau of Standards, Washington, D.C., 1949), Vol. 1.
39. F. Jensen, J. Chem. Phys. 110, 6601 (1999).
40. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999).
41. K. A. Peterson, A. K. Wilson, D. E. Woon, and T. H. Dunning, Jr., Theor. Chem. Acc. 97, 251 (1997).
42. K. A. Peterson and T. H. Dunning, Jr., THEOCHEM 400, 93 (1997).
43. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
44. K. L. Bak, P. Jørgensen, J. Olsen, T. Helgaker, and J. Gauss, Chem. Phys. Lett. 317, 116 (2000).
45. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
46. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data Monogr. 4, 9 (1998).
47. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
48. K. E. McCulloh and V. H. Dibeler, J. Chem. Phys. 64, 4445 (1976).
49. P. Jensen and P. R. Bunker, J. Chem. Phys. 89, 1327 (1988).
50. C. C. Hayden, D. M. Neumark, K. Shobatake, R. K. Sparks, and Y. T. Lee, J. Chem. Phys. 76, 3607 (1982).
51. R. N. Dixon, J. Chem. Phys. 104, 6905 (1996).
52. C. E. Dateo, T. J. Lee, and D. W. Schwenke, J. Chem. Phys. 101, 5853 (1994).
53. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
54. B. Kuhn, T. R. Rizzo, D. Luckhaus, M. Quack, and M. A. Suhm, J. Chem. Phys. 111, 2565 (1999).
55. J. M. L. Martin, T. L. Lee, and P. R. Taylor, J. Chem. Phys. 97, 8361 (1992).
56. G. P. Morley, I. R. Lambert, M. R. Ashfold, K. N. Rosser, and C. H. Western, J. Chem. Phys. 97, 3157 (1992).
57. Y. Huang, S. A. Barts, and J. P. Halpern, J. Phys. Chem. 96, 425 (1992).
58. T. J. Lee, C. E. Dateo, B. Gazdy, and J. M. Bowman, J. Phys. Chem. 97, 8937 (1993).
59. S. Carter, I. M. Mills, and N. C. Handy, J. Chem. Phys. 99, 4379 (1993).
60. D. L. Baulch, R. A. Cox, P. J. Crutzner, R. F. Hampson, Jr., J. A. Kerr, J. Troe, and R. T. Watson, J. Phys. Chem. Ref. Data 11, 327 (1982).
61. J. B. Pedley, R. D. Naylor, and S. D. Kirby, Thermodynamical Data of Organic Compounds, 2nd ed. (Chapman and Hall, New York, 1986).
62. D. E. Reisner, R. W. Field, J. L. Kinsey, and H. L. Dai, J. Chem. Phys. 80, 5968 (1984).
63. J. L. Teffo, O. N. Sulakshina, and V. J. Perevalov, J. Mol. Spectrosc. 156, 48 (1992).
64. D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Shumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
65. B. C. Smith and J. S. Winn, J. Chem. Phys. 89, 4638 (1988).
66. D. L. Gray and A. G. Robiette, Mol. Phys. 37, 1901 (1978).
67. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 248, 336 (1996).