Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level

Journal of Chemical Physics

Volumn 105, Issue 24, 1996, Pages 11051-11059

  Sundholm, Dage ^a   Gauss, Jürgen ^b   Schäfer, Ansgar ^c,d  

^a UNIVERSITY OF HELSINKI   (Finland)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

^c UNIVERSITY OF KARLSRUHE   (Germany)

^d BASF SE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001643690     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472905     Document Type: Article

References (75)

1. W. H. Flygare, Chem. Rev. 74, 653 (1974).
2. F. London, J. Phys. Radium 8, 397 (1937);
3. H. Hameka, Mol. Phys. 1, 203 (1958);
4. R. Ditchfield, Mol. Phys. 27, 789 (1974);
5. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990).
6. W. Kutzelnigg, Isr. J. Chem. 19, 193 (1980).
7. A. E. Hansen and T. D. Bouman, J. Chem. Phys. 82, 5035 (1985).
8. T. D. Bouman and A. E. Hansen, Chem. Phys. Lett. 175, 292 (1990).
9. J. Gauss, Chem. Phys. Lett. 191, 614 (1992);
10. J. Chem. Phys. 99, 3629 (1993).
11. C. van Wüllen and W. Kutzelnigg, Chem. Phys. Lett. 205, 563 (1993).
12. H. Fukui, T. Baba, H. Matsuda, and K. Miura, J. Chem. Phys. 100, 6608 (1994).
13. S. P. A. Sauer, I. Paidarova, and J. Oddershede, Mol. Phys. 81, 87 (1994);
14. Theor. Chim. Acta 88, 351 (1994).
15. K. Ruud, T. Helgaker, R. Kobayashi, P. Jørgensen, K. L. Bak, and H. J. Aa. Jensen, J. Chem. Phys. 100, 8178 (1994).
16. J. Gauss, Chem. Phys. Lett. 229, 198 (1994).
17. J. Gauss and J. F. Stanton, J. Chem. Phys. 102, 251 (1995);
18. J. Chem. Phys. 103, 3561 (1995).
19. J. Gauss and J. F. Stanton, J. Chem. Phys. 104, 2574 (1996).
20. D. E. O'Reilly, E. M. Peterson, Z. M. El Saffar, and C. E. Scheie, Chem. Phys. Lett. 8, 470 (1971).
21. A. A. V. Gibson and T. A. Scott, J. Magn. Res. 27, 29 (1977).
22. L. M. Ishol and T. A. Scott, J. Magn. Res. 27, 23 (1977).
23. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
24. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989);
25. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
26. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (Cambridge University Press, Cambridge, 1986).
27. J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996).
28. ACESII, an ab initio program system, authored by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, which includes modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property integral code of P. R. Taylor. See also: J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem. Symp. 26, 879 (1992).
29. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
30. The basis sets are available via FTP from host ftp.chemie.uni-karlsruhe.de (login-id: ftp) from directory pub/basis.
31. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
32. Note that in Refs. 6, 11-13 this basis has been used with Cartesian polarization functions, while in this work spherical Gaussians are used.
33. D. Sundholm, J. Gauss, and R. Ahlrichs, Chem. Phys. Lett. 243, 264 (1995).
34. O. Zienkiewicz, The Finite Element Method (McGraw-Hill, London, 1977).
35. -5.
36. N. F. Ramsey, Phys. Rev. 90, 232 (1953).
37. R. V. Reid, Jr. and A. H. M. Chu, Phys. Rev. A 9, 609 (1974).
38. T. K. Rebane and M. I. Volodicheva, Vestn. Leningr. Univ. 22, 55 (1974).
39. W. T. Raynes and N. Panteli, Mol. Phys. 48, 439 (1983).
40. N. J. Harrick, R. G. Barnes, P. J. Bray, and N. F. Ramsey, Phys. Rev. 90, 260 (1953).
41. W. E. Quinn, J. M. Baker, J. T. Latourette, and N. F. Ramsey, Phys. Rev. 112, 1929 (1958).
42. R. F. Code and N. F. Ramsey, Phys. Rev. A 4, 1945 (1971).
43. The Thomas precession contribution should be of the order of 0-5 Hz for C, O, N, and F.
44. J. Gauss and D. Sundholm (in preparation).
45. D. K. Hindermann and C. D. Cornwell, J. Chem. Phys. 48, 4148 (1968).
46. R. E. Wasylishen, J. O. Friedrich, S. Mooibroek, and J. B. Macdonald, J. Chem. Phys. 83, 548 (1985).
47. C. J. Jameson, A. K. Jameson, S. Willė, and P. M. Burrell, J. Chem. Phys. 74, 853 (1981).
48. C. J. Jameson, J. Chem. Phys. 66, 4977 (1977).
49. J. R. Beckett and H. Y. Carr, Phys. Rev. A 24, 144 (1981).
50. H. G. M. Edwards, D. A. Long, and H. R. Mansour, J. Raman Spectrosc. 8, 251 (1979).
51. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
52. D. E. Mann, B. A. Thrush, D. R. Lide, Jr., J. J. Ball, and N. Acquista, J. Chem. Phys. 34, 420 (1961).
53. The observed discrepancy between theory and experiment is for most parts due to remaining basis set effects (P. Jørgensen, T. Helgaker, and J. Gauss, unpublished calculations).
54. 2 the distance between the sample points is 0.05 bohr.
55. 2 have been interchanged.
56. W. L. Meerts, F. H. De Leeuw, and A. Dynamus, Chem. Phys. 22, 319 (1977).
57. M. A. Frerking and W. D. Langer, J. Chem. Phys. 74, 6990 (1981).
58. E. A. Colbourn, M. Dagenais, A. E. Douglas, and J. W. Raymonda, Can. J. Phys. 54, 1343 (1976).
59. D. M. Bishop and S. M. Cybulski, J. Chem. Phys. 101, 2180 (1994).
60. P. O. Åstrand and K. V. Mikkelsen, J. Chem. Phys. 104, 648 (1996).
61. I. Paidarova, J. Komasa, and J. Oddershede, Mol. Phys. 72, 559 (1991).
62. C. J. Jameson, A. K. Jameson, and P. M. Burrell, J. Chem. Phys. 73, 6013 (1980).
63. S. M. Bass, R. L. DeLeon, and J. S. Muenter, J. Chem. Phys. 86, 4305 (1987).
64. R. E. Wasylishen, S. Mooibroek, and J. B. Macdonald, J. Chem. Phys. 81, 1057 (1984).
65. J. Gauss, Ber. Bunsenges. Phys. Chem. 99, 1001 (1995).
66. R. L. White, Rev. Mod. Phys. 27, 276 (1955).
67. M. R. Baker, C. H. Anderson, and N. F. Ramsey, Phys. Rev. 113, 1533 (1964).
68. C. J. Jameson, A. K. Jameson, D. Oppusunggu, S. Wille, P. M. Burrell, and J. Mason, J. Chem. Phys. 74, 81 (1981).
69. J. Oddershede and J. Geertsen, J. Chem. Phys. 92, 6036 (1990).
70. J. P. Desclaux, At. Data Nucl. Data Tables 12, 311 (1973).
71. H. Nakatsuji, H. Takashima, and M. Hada, Chem. Phys. Lett. 233, 95 (1995).
72. V. G. Malkin, O. L. Malkina, L. A. Eriksson, and D. R. Salahub, in Modern Density Functional Theory: A Tool for Chemistry, edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam, 1995).
73. Ozier and N. F. Ramsey, Bull. Am. Phys. Soc. 11, 23 (1966).
74. A. K. Jameson and C. J. Jameson, Chem. Phys. Lett. 134, 461 (1987).
75. 2 are estimated from the basis-set convergence. For CO, the error bar is equal to the difference between calculated and "experimental" shieldings.