NMR shielding tensors from auxiliary density functional theory

Journal of Chemical Physics

Volumn 134, Issue 12, 2011, Pages

  Zuniga Gutierrez, Bernardo ^a   Geudtner, Gerald ^a   Kster, Andreas M ^a  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; COMPUTATIONAL PERFORMANCE; GAUGE-INCLUDING ATOMIC ORBITALS; LOSS OF ACCURACY; NMR SHIELDING; NUMERICAL INTEGRATIONS; RECURRENCE RELATIONS; SHIELDING TENSORS; WORKING EQUATIONS;

QUANTUM CHEMISTRY; SHIELDING; TENSORS;

DENSITY FUNCTIONAL THEORY;

EID: 79953304718     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3567493     Document Type: Article

References (74)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 204, 80 (1993). 10.1016/0009-2614(93)85608-Q
4. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 204, 87 (1993). 10.1016/0009-2614(93)85609-R
5. G. Schreckenbach and T. Ziegler, J. Phys. Chem. 99, 606 (1995). 10.1021/j100002a024
6. J. R. Cheeseman, G. W. Trucks, T. A. Keith, and M. J. Frisch, J. Chem. Phys. 104, 5497 (1996). 10.1063/1.471789
7. G. Rauhut, S. Puyear, K. Wolinski, and P. Pulay, J. Chem. Phys. 100, 6310 (1996). 10.1021/jp9529127
8. T. Helgaker, P. J. Wilson, R. D. Amos, and N. C. Handy, J. Chem. Phys. 113, 2983 (2000). 10.1063/1.1287056
9. W. Bieger, G. Seifert, H. Eschrig, and G. Grossman, Chem. Phys. Lett. 115, 275 (1985). 10.1016/0009-2614(85)80027-0
10. D. A. Freier, R. F. Fenske, and Y. Xiao-Zeng, J. Chem. Phys. 83, 3526 (1985). 10.1063/1.449158
11. K. Friedrich, G. Seifert, and G. Grossmann, Z. Phys. D: At., Mol. Clusters 17, 45 (1990). 10.1007/BF01437495
12. R. Ditchfield, J. Chem. Phys. 56, 5688 (1972). 10.1063/1.1677088
13. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990). 10.1021/ja00179a005
14. W. Kutzelnigg, U. Fleischer, and M. Schindler NMR-Basic Principles and Progress (Springer-Verlag, Heidelberg, 1990), Vol. 23, pp. 165.
15. M. E. Casida, C. Daul, A. Goursot, A. M. Kster, L. Petterson, E. Proynov, A. St.-Amant, D. R. Salahub, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, and A. Vela, DEMON software, DEMON-KS Version 3.4, Montröal, 1996.
16. A. M. Kster, P. Calaminici, M. E. Casida, R. Flores-Moreno, G. Geudtner, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J. M. del Campo, S. Patchkovskii, J. U. Reveles, D. R. Salahub, and A. Vela (The DEMON developers), DEMON2K, Cinvestav, Mexico-City, 2006. See http://www.demon-software.com.
17. A. M. Kster, J. U. Reveles, and J. M. del Campo, J. Chem. Phys. 121, 3417 (2004). 10.1063/1.1771638
18. V. Dominguez-Soria, P. Calaminici, and A. Goursot, J. Chem. Phys. 127, 154710 (2007). 10.1063/1.2786995 (Pubitemid 351260799)
19. P. Calaminici, G. Geudtner, and A. M. Kster, J. Chem. Theory Comput. 5, 29 (2009). 10.1021/ct800347u
20. G. U. Gamboa, P. Calaminici, G. Geudtner, and A. M. Kster, J. Phys. Chem. A 112, 11969 (2008) 10.1021/jp808020f
21. S. Krishnamurty, T. Heine, and A. Goursot, J. Phys. Chem. B 107, 5728 (2003). 10.1021/jp022686i
22. S. T. Epstein, J. Chem. Phys. 42, 2897 (1965). 10.1063/1.1703259
23. F. London, J. Phys. Radium 8, 397 (1937). 10.1051/jphysrad: 01937008010039700
24. R. McWeeny, Mol. Phys. 1, 311 (1958). 10.1080/00268975800100381
25. D. W. Davies, Trans. Faraday Soc. 57, 2081 (1961). 10.1039/tf9615702081
26. H. F. Hameka, Rev. Mod. Phys. 34, 87 (1962). 10.1103/RevModPhys.34.87
27. J. A. Pople, J. Chem. Phys. 37, 53 (1962). 10.1063/1.1732974
28. G. G. Hall and A. Hardisson, Proc. Roy. Soc. London A268, 328 (1962). 10.1098/rspa.1962.0144
29. A. T. Amos and H. G. Ff. Roberts, J. Chem. Phys. 50, 2375 (1969). 10.1063/1.1671391
30. W. R. Bley, Mol. Phys. 16, 303 (1969); 10.1080/00268976900100351
31. Mol. Phys. 20, 491 (1971). 10.1080/00268977100100461
32. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 2001).
33. Readers accustomed to mixed Gaussian (c.g.s.) units will note that many familiar factors of 1/c are missing. We are following the SI convention as outlined in Ref. [31].
34. L. D. Landau and E. M. Lifschitz, Lehrbuch der Theoretischen Physik II, Klassische Feldtheorie, 12th ed. (Akademie-Verlag, Berlin, 1992).
35. B. I. Dunlap, J. W.D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979). 10.1063/1.438313
36. J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 25, 88 (1982). 10.1103/PhysRevA.25.88
37. J. W. Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982). 10.1103/PhysRevB.26.1743
38. A. M. Kster, J. Chem. Phys. 118, 9943 (2003). 10.1063/1.1571519
39. R. E. Moss, Advanced Molecular Quantum Mechanics, An Introduction to Relativistic Quantum Mechanics and Quantum Theory of Radiation (Chapman and Hall, London, 1973).
40. T. Helgaker, M. Jaszuski, and K. Ruud, Chem. Rev. 99, 293 (1999). 10.1021/cr960017t
41. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986). 10.1063/1.450106
42. A. M. Kster, J. Chem. Phys. 104, 4114 (1996). 10.1063/1.471224
43. J. Gauss, Chem. Phys. Lett. 191, 614 (1992). 10.1016/0009-2614(92)85598-5
44. R. Bast, U. Ekstrm, B. Gao, T. Helgaker, K. Ruud, and A. J. Thorvaldsen, Phys. Chem. Chem. Phys. 13, 2627 (2011).
45. C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996). 10.1063/1.470986
46. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930). 10.1017/S0305004100016108
47. S. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
48. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992). 10.1139/v92-079
49. P. Calaminici, F. Janetzko, A. M. Kster, R. Meja-Olvera, and B. Zniga-Gutiörrez, J. Chem. Phys. 126, 044108 (2007). 10.1063/1.2431643 (Pubitemid 46372682)
50. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc. 101, 2550 (1979). 10.1021/ja00504a009
51. G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992). 10.1021/ja00047a032
52. C. Peng, P. Y. Ayala, and H. B. Schlegel, J. Comput. Chem. 17, 49 (1996). 10.1002/(SICI)1096-987X(19960115)17:149::AID-JCC53.0.CO;2-0
53. J. Baker, A. Kessi, and B. Delley, J. Chem. Phys. 105, 192 (1996). 10.1063/1.471864
54. J. U. Reveles, and A. M. Kster, J. Comput. Chem. 25, 1109 (2004). 10.1002/jcc.20034
55. J. M. del Campo and A. M. Kster, J. Chem. Phys. 129, 024107 (2008). 10.1063/1.2950083
56. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
57. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
58. 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). 10.1103/PhysRevB.46. 6671
59. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
60. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
61. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
62. A. M. Kster, R. Flores-Moreno, and J. U. Reveles, J. Chem. Phys. 121, 681 (2004). 10.1063/1.1759323
63. W. G. Schneider, H. J. Bernstein, and J. A. Pople, J. Chem. Phys. 28, 601 (1958). 10.1063/1.1744199
64. J. G. Emsley, J. Feeny, and C. H. Sutcliff, High Resolution Nuclear Magnetic Resonance Spectroscopy (Pergamon, Oxford, 1965).
65. W. T. Raynes, Nucl. Magn. Reson. 7, 1 (1977). 10.1039/0305-9804
66. A. K. Jameson and C. J. Jameson, Chem. Phys. Lett. 134, 461 (1987). 10.1016/0009-2614(87)87173-7
67. C. J. Jameson, A. K. Jameson, D. Oppusungu, S. Wille, and P. M. Burrell, J. Chem. Phys. 74, 81 (1981). 10.1063/1.440797
68. R. E. Wasylishen, S. Mooibroek, and J. B. Macdonald, J. Chem. Phys. 81, 1057 (1984). 10.1063/1.447799
69. K. Jackowski, J. Mol. Struct. 563, 159 (2001). 10.1016/S0022-2860(00) 00811-5 (Pubitemid 32952830)
70. J. Gauss, J. Chem. Phys. 99, 3629 (1993). 10.1063/1.466161
71. D. B. Chesnut, Chem. Phys. 214, 73 (1997). 10.1016/S0301-0104(96)00296-0 (Pubitemid 127010341)
72. See supplementary material at http://dx.doi.org/10.1063/1.3567493 E-JCPSA6-134-052110 E-JCPSA6-134-052110 for individual chemical shifts.
73. G. Geudtner, F. Janetzko, A. M. Kster, A. Vela, and P. Calaminici, J. Comput. Chem. 27, 483 (2006). 10.1002/jcc.20361
74. P. Calaminici, V. D. Domnguez-Soria, G. Geudtner, E. Hernndez-Marn, and A. M. Kster, Theor. Chem. Acc. 115, 221 (2006). 10.1007/s00214-005-0005-0 (Pubitemid 43542941)