Towards standard methods for benchmark quality ab initio thermochemistry - W1 and W2 theory

Journal of Chemical Physics

Volumn 111, Issue 5, 1999, Pages 1843-1856

  Martin, Jan M L ^a   De Oliveira, Glênisson ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001750657     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479454     Document Type: Article

References (82)

1. Computational Thermochemistry, edited by K. K. Irikura and D. J. Frurip, ACS Symposium Series, Nr. 677 (American Chemical Society, Washington, DC, 1998).
2. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
3. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
4. J. A. Montgomery Jr., J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 101, 5900 (1994), and references therein.
5. J. W. Ochterski, G. A. Petersson, and J. A. Montgomery Jr., J. Chem. Phys. 104, 2598 (1996).
6. J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 110, 2822 (1999).
7. J. M. L. Martin, in Encyclopedia of Computational Chemistry (Wiley, New York, 1998), Vol. 5.
8. J. M. L. Martin and P. R. Taylor, J. Phys. Chem. A 103, 4427 (1999).
9. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
10. A. D. Becke, J. Comput. Chem. 20, 63 (1999), and references therein; see also A. D. Becke, J. Chem. Phys. 107, 8554 (1997); H. L. Schmider and A. D. Becke, ibid. 108, 9624 (1998); 109, 8188 (1998).
11. A. D. Becke, J. Comput. Chem. 20, 63 (1999), and references therein; see also A. D. Becke, J. Chem. Phys. 107, 8554 (1997); H. L. Schmider and A. D. Becke, ibid. 108, 9624 (1998); 109, 8188 (1998).
12. A. D. Becke, J. Comput. Chem. 20, 63 (1999), and references therein; see also A. D. Becke, J. Chem. Phys. 107, 8554 (1997); H. L. Schmider and A. D. Becke, ibid. 108, 9624 (1998); 109, 8188 (1998).
13. A. D. Becke, J. Comput. Chem. 20, 63 (1999), and references therein; see also A. D. Becke, J. Chem. Phys. 107, 8554 (1997); H. L. Schmider and A. D. Becke, ibid. 108, 9624 (1998); 109, 8188 (1998).
14. NIST-JANAF Thermochemical Tables, 4th ed., edited by M. W. Chase Jr., J. Phys. Chem. Ref. Data Monograph 9 (1998).
15. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989).
16. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
17. J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997).
18. J. M. L. Martin, Chem. Phys. Lett. 242, 343 (1995).
19. C. Schwartz in Methods in Computational Physics 2, edited by B. J. Alder (Academic, New York, 1963).
20. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
21. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992); 97, 8821 (1992).
22. W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992); 97, 8821 (1992).
23. J. M. L. Martin and P. R. Taylor, J. Phys. Chem. A 102, 2995 (1998).
24. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
25. C. W. Bauschlicher Jr. and A. Ricca, J. Phys. Chem. A 102, 8044 (1998).
26. T. H. Dunning Jr., in Encyclopedia of Computational Chemistry (Wiley, New York, 1998), Vol. 5; see also D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998).
27. T. H. Dunning Jr., in Encyclopedia of Computational Chemistry (Wiley, New York, 1998), Vol. 5; see also D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998).
28. J. M. L. Martin, J. Chem. Phys. 108, 2791 (1998).
29. C. W. Bauschlicher Jr. and H. Partridge, Chem. Phys. Lett. 240, 533 (1995).
30. H.-J. Werner, and P. J. Knowles, MOLPRO 97.3, a package of ab initio programs, with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. A. Peterson, R. M. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson.
31. 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, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson.
32. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401 (1988).
33. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401 (1988).
34. J. F. Stanton, J. Gauss, J. D. Watts, W. Lauderdale, and R. J. Bartlett (1996) ACES II, an ab initio program system, incorporating the MOLECULE vectorized molecular integral program by Almlöf, J., and Taylor, P. R., and a modified version of the ABACUS integral derivative package by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor.
35. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).
36. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).
37. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
38. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
39. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
40. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
41. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, The Netherlands, 1995), pp. 47-108.
42. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 103, 4572 (1995).
43. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994).
44. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
45. R. D. Cowan and M. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
46. R. L. Martin, J. Phys. Chem. 87, 750 (1983).
47. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); R. Samzow, B. A. Heß, and G. Jansen, J. Chem. Phys. 96, 1227 (1992), and references therein.
48. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); R. Samzow, B. A. Heß, and G. Jansen, J. Chem. Phys. 96, 1227 (1992), and references therein.
49. C. L. Collins and R. S. Grev J. Chem. Phys. 108, 5465 (1998).
50. C. W. Bauschlicher Jr., Theor. Chem. Acc. 101, 421 (1999).
51. B. A. Heß, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory, Vol. 1, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 152-278.
52. GAUSSIAN 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1998).
53. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
54. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
55. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992), and references therein.
56. J. M. L. Martin and O. Uzan, Chem. Phys. Lett. 282, 16 (1998).
57. J. M. L. Martin, J. Phys. Chem. A 102, 1394 (1998).
58. J. M. L. Martin, Spectrochim. Acta A 55, 713 (1999).
59. J. M. L. Martin and P. R. Taylor, Mol. Phys. 96, 681 (1999).
60. J. M. L. Martin, in Energetics of Stable Molecules and Reactive Intermediates, edited by M. E. Minas da Piedade, NATO ASI Series C 535 (Kluwer, Dordrecht, 1999), pp. 373-415.
61. F. Jensen, J. Chem. Phys. (submitted).
62. D. Feller, J. Chem. Phys. 96, 6104 (1992).
63. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
64. R. J. Gdanitz, J. Chem. Phys. 110, 706 (1999).
65. G. de Oliveira, J. M. L. Martin, F. De Proft, and P. Geerlings, Phys. Rev. A (in press).
66. M. Scheer, R. C. Bilodeau, and H. K. Haugen, Phys. Rev. Lett. 80, 2562 (1998).
67. D. Calabrese, A. M. Covington, and J. S. Thompson, Phys. Rev. A 54, 2797 (1996).
68. M. Scheer, R. C. Bilodeau, J. Thogersen, and H. K. Haugen, Phys. Rev. A 57, R1493 (1998).
69. J. Thogersen, L. D. Steele, M. Scheer, C. A. Brodie, and H. K. Haugen, J. Phys. B 29, 1323 (1996).
70. K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).
71. C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (US) Circ. 1949, 467.
72. R. D. Johnson III and J. F. Liebman, personal communication.
73. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem., Symp. 23, 199 (1989).
74. J. M. L. Martin, J. El-Yazal, and J. P. François, J. Phys. Chem. 100, 15358 (1996).
75. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16 502 (1996).
76. W. Klopper, J. Noga, H. Koch, and T. Helgaker. Theor. Chem. Acc. 97, 164 (1997).
77. e.g. H. Koch, A. Sanchez de Meras, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996).
78. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
79. P. Geerlings, F. De Proft, and J. M. L. Martin, in Theoretical and Computational Chemistry, Vol. 4: Recent Developments and Applications of Modern Density Functional Theory, edited by J. Seminario (Elsevier, New York, 1996), p. 773.
80. D. G. Truhlar, Chem. Phys. Lett. 294, 45 (1998).
81. J. M. L. Martin, J. El-Yazal, and J. P. François, Mol. Phys. 86, 1437 (1995).
82. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, "Neutral Thermochemical Data" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Eds. W. G. Mallard and P. J. Linstrom, November 1998, National Institute of Standards and Technology, Gaithersburg, MD, 20899 (http://webbook.nist.gov).