Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

Journal of Chemical Physics

Volumn 121, Issue 19, 2004, Pages 9313-9322

  Rauhut, Guntram ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; PARAMETER ESTIMATION; PERTURBATION TECHNIQUES; QUANTUM THEORY; VIBRATION CONTROL; WAVE PROPAGATION;

MEAN ABSOLUTE DEVIATION (MAD); POTENTIAL ENERGY SURFACES; VIBRATIONAL COUPLED-CLUSTER (VCC); VIBRATIONAL WAVE FUNCTIONS;

POTENTIAL ENERGY;

EID: 10844259735     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1804174     Document Type: Article

References (63)

1. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and A. Vargha, J. Am. Chem. Soc. 105, 7037 (1983).
2. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).
3. G. Rauhut and P. Pulay, J. Phys. Chem. 99, 3093 (1995).
4. D. A. Clabo, Jr., W. D. Allen, R. B. Remington, Y. Yatnaguchi, and H. F. Schaefer, Chem. Phys. 123, 187 (1988).
5. H. Bürger, R. Kuna, S. Ma, J. Breidung, and W. Thiel, J. Chem. Phys. 101, 1 (1994).
6. H. Bürger, S. Ma, J. Breidung, and W. Thiel, J. Chem. Phys. 104, 4945 (1996).
7. A. D. Boese and J. M. L. Martin, J. Phys. Chem. A 108, 3085 (2004).
8. P. Botschwina, Chem. Phys. 68, 41 (1982).
9. P. Botschwina, Chem. Phys. 40, 33 (1979).
10. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986).
11. G. D. Carney, L. L. Sprandel, and C. W. Klein, Adv. Chem. Phys. 37, 305 (1978).
12. J. M. Bowman, K. Christoffel, and F. Tobin, J. Phys. Chem. 83, 905 (1979).
13. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85, 220 (1982).
14. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chim. Acta 100, 191 (1998).
15. O. Christiansen, J. Chem. Phys. 120, 2149 (2004).
16. J. M. Bowman, J. Chem. Phys. 68, 608 (1978).
17. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chim. Acta 100, 191 (1998).
18. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 59, 459 (1976).
19. R. Gerber and M. Ratner, Adv. Chem. Phys. 70, 97 (1988).
20. M. Ratner and R. B. Gerber, J. Phys. Chem. 90, 20 (1986).
21. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985).
22. A. Roitberg, R. B. Gerber, R. Elber, and M. A. Ratner, Science 268, 1319 (1995).
23. D. Jelski, R. H. Haley, and J. M. Bowman, J. Comput. Chem. 17, 1645 (1996).
24. J. O. Jung, J. Chem. Phys. 105, 10332 (1996).
25. P. Botschwina and R. Oswald, Chem. Phys. Lett. 319, 587 (2000).
26. G. M. Chaban and R. B. Gerber, Spectrochim. Acta. Part A 58, 887 (2002).
27. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
28. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999).
29. G. Rauhut and H.-J. Werner, Phys. Chem. Chem. Phys. 5, 2001 (2003).
30. G. M. Chaban and R. B. Gerber, J. Chem. Phys. 115, 1340 (2001).
31. P. Lancaster and K. Salkauskas. Curve and Surface Fining (Academic, London, 1986).
32. J. K. G. Watson, Mol. Phys. 15, 479 (1968).
33. N. J. Wright and R. B. Gerber, J. Chem. Phys. 114, 8763 (2001).
34. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107(24), 10458 (1997).
35. S. Carter, J. M. Bowman, and L. B. Harding, Spectrochim. Acta, Part A 53, 1179 (1997).
36. I. P. Hamilton and J. C. Light, J. Chem. Phys. 84, 306 (1986).
37. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
38. C. C. Marston and G. G. Balint-Kurti, J. Chem. Phys. 91, 3571 (1989).
39. W. Yang and A. C. Peet, Chem. Phys. Lett. 153, 98 (1988).
40. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
41. MOLPRO, Version 2002.8, is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Bernhardsson, A. Berning et al., (see http://www.molpro.net/).
42. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
43. S. Carter and N. C. Handy, Chem. Phys. Lett. 352, 1 (2002).
44. D. Benoit, J. Chem. Phys. 120, 562 (2004).
45. D. Bakowies and W. Thiel, J. Phys. Chem. 100, 10580 (1996).
46. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995).
47. S. Saebø and P. Pulay, J. Chem. Phys. 86, 914 (1987).
48. C. Hampel and H. J. Werner, J. Chem. Phys. 104, 6286 (1996).
49. M. Haser and J. Almlöf, J. Comput. Chem. 10, 104 (1989).
50. K. Stark and H.-J. Wemer, J. Chem. Phys. 104, 6515 (1996).
51. S. Grimme, J. Chem. Phys. 118, 9095 (2003).
52. B. Maessen and M. Wolfsberg, J. Chem. Phys. 80, 4651 (1984).
53. C.L. Chen, B. Maessen, and M. Wolfsberg, J. Chem. Phys. 83(4), 1795 (1985).
54. B. Maessen and M. Wolfsberg, J. Phys. Chem. 88, 6420 (1984).
55. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985).
56. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
57. D. Luckhaus, J. Chem. Phys. 113, 1329 (2000).
58. D. E. Reisner, R. W. Field, J. L. Kinsey, and H.-L. Dai, J. Chem. Phys. 80, 5968 (1984).
59. D. H. Christensen and O. F. Nielsen, J. Mol. Spectrosc. 24, 477 (1967).
60. D. H. Christensen, P. W. Jensen, J. T. Nielsen, and O. F. Nielsen, Spectrochim. Acta, Part A 29, 1393 (1973).
61. T. Stroyer-Hansen, Acta Chem. Scand., Ser. B 28, 811 (1974).
62. A. A. El-Azhary, Spectrochim. Acta, Part A 52, 33 (1996).
63. O. Stiefvater, Z. Naturforsch., A: Phys. Sci. 43, 597 (1988).