Very accurate ab initio binding energies - A comparison between empirical corrections and extrapolation methods

Journal of Molecular Structure: THEOCHEM

Volumn 398-399, Issue , 1997, Pages 135-144

  Martin, Jan M L ^a,b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

Basis set convergence; Coupled cluster; Empirical corrections; Very accurate thermochemistry

Indexed keywords

EID: 0000219383     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04932-9     Document Type: Article

References (38)

1. C. Schwartz, in B.J. Alder (Ed.), Methods in Computational Physics 2, Academic Press, New York, 1963.
2. W. Kutzelnigg, Theor. Chim. Acta, 68 (1985) 445.
3. W. Kutzelnigg and J.D. Morgan III, J. Chem. Phys., 96 (1992) 4484; erratum 97 (1992) 8821.
4. R.N. Hill, J. Chem. Phys., 83 (1985) 1173.
5. M. Abramowitz and I.A. Stegun, Handbook of Mathematical Functions, Dover, New York, 1972.
6. J.M.L. Martin, Chem. Phys. Lett., 259 (1996) 669.
7. D. Feller, J. Chem. Phys., 96 (1992) 6104.
8. L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys., 94 (1991) 7221.
9. J.A. Montgomery Jr., J.W. Ochterski and G.A. Petersson, J. Chem. Phys., 101 (1994) 5900 and references therein.
10. J.M.L. Martin, J. Chem. Phys., 97 (1992) 5012.
11. J.M.L. Martin, J. Chem. Phys., 100 (1994) 8186.
12. J.M.L. Martin and P.R. Taylor, Chem. Phys. Lett., 225 (1994) 473.
13. J.M.L. Martin, J.P. François and R. Gijbels, J. Phys. Chem., 98 (1994) 11 394.
14. J.M.L. Martin and T.J. Lee, Chem. Phys. Lett., 258 (1996) 136.
15. K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett., 157 (1989) 479.
16. C. Hampel, K.A. Peterson and H.J. Werner, Chem. Phys. Lett., 190 (1992) 1.
17. G.D. Purvis III and R.J. Bartlett, J. Chem. Phys., 76 (1982) 1910.
18. T.J. Lee and G.E. Scuseria, in S.R. Langhoff, Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishers, Dordrecht, The Netherlands, 1995.
19. J.M.L. Martin, Chem. Phys. Lett., 232 (1995) 343.
20. T.H. Dunning Jr., J. Chem. Phys., 90 (1989) 1007.
21. R.A. Kendall, T.H. Dunning Jr. and R.J. Harrison, J. Chem. Phys., 96 (1992) 6796.
22. J.E. Del Bene, J. Phys. Chem., 97 (1993) 107.
23. J. Almlöf and P.R. Taylor, J. Chem. Phys., 86 (1987) 4070.
24. D.E. Woon and T.H. Dunning Jr., J. Chem. Phys., 103 (1995) 4572.
25. R.N. Dixon, J. Chem. Phys., 104 (1996) 6905; see also T.J. Lee and C.E. Dateo, J. Chem. Phys., 103 (1995) 9110.
26. R.N. Dixon, J. Chem. Phys., 104 (1996) 6905; see also T.J. Lee and C.E. Dateo, J. Chem. Phys., 103 (1995) 9110.
27. J.M.L. Martin, Chem. Phys. Lett., 259 (1996) 679.
28. 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 edition, J. Phys. Chem. Ref. Data 14, supplement 1, 1985.
29. J. Berthelot, Ann. Chim. Phys., 23 (1881) 252; J. Thomsen, Thermochemische Untersuchungen, Barth, Leipzig, 1886.
30. J. Berthelot, Ann. Chim. Phys., 23 (1881) 252; J. Thomsen, Thermochemische Untersuchungen, Barth, Leipzig, 1886.
31. T.J. Lee, J.M.L. Martin, C.E. Dateo and P.R. Taylor, J. Phys. Chem., 99 (1995) 15 858.
32. M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys., 80 (1984) 3265.
33. J. Almlöf, B.J. DeLeeuw, P.R. Taylor, C.W. Bauschlicher Jr. and P.E.M. Siegbahn, Int. J. Quantum Chem. Symp., 23 (1989) 345.
34. J.M.L. Martin, P.R. Taylor and T.J. Lee, Chem. Phys. Lett., 205 (1993) 535.
35. C.W. Bauschlicher Jr. and H. Partridge, J. Chem. Phys., 100 (1994) 4329.
36. R.S. Grev, C.L. Janssen and H.F. Schaefer III, J. Chem. Phys., 95 (1991) 5128.
37. J.A. Bentley, J.M. Bowman, B. Gazdy, T.J. Lee and C.E. Dateo, Chem. Phys. Lett., 198 (1992) 563.
38. A.M. Smith, S.L. Coy, W. Klemperer and K.K. Lehmann, J. Mol. Spectrosc., 134 (1989) 134.