Calculation of spin-current densities using gauge-including atomic orbitals

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Taubert, Stefan ^a   Sundholm, Dage ^a   Jusélius, Jonas ^b  

^a UNIVERSITY OF HELSINKI   (Finland)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

A-PLANE; AB INITIO; CLOSED SHELLS; COUPLED-CLUSTER SINGLES AND DOUBLES; CURRENT STRENGTH; CYCLOBUTADIENES; DENSITY CONTRIBUTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON CORRELATION EFFECT; FIRST-ORDER; GAUGE-INCLUDING ATOMIC ORBITALS; GAUGE-INCLUDING MAGNETICALLY INDUCED CURRENTS; HARTREE-FOCK; MOLECULAR RINGS; NUMERICAL INTEGRATIONS; OPEN-SHELL; OPEN-SHELL MOLECULES; PLESSET PERTURBATION THEORY; SECOND ORDERS; SELF-CONSISTENT FIELD; SINGLET STATE; SPIN CURRENTS; TRIPLET STATE;

BUTADIENE; CURRENT DENSITY; GAGES; INTEGRATION; MOLECULAR SPECTROSCOPY; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; SHELLS (STRUCTURES);

DENSITY FUNCTIONAL THEORY;

EID: 79951524221     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3549567     Document Type: Article

References (91)

1. F. London, J. Phys. Radium 8, 397 (1937). 10.1051/jphysrad: 01937008010039700
2. H. F. Hameka, Mol. Phys. 1, 203 (1958). 10.1080/00268975800100261
3. R. Ditchfield, Mol. Phys. 27, 789 (1974). 10.1080/00268977400100711
4. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990). 10.1021/ja00179a005
5. P. Pulay, J. F. Hinton, and K. Wolinski, in Nuclear Magnetic Shieldings and Molecular Structure, edited by J. A. Tossell (Kluwer, NATO ASI Series C, Dordrecht, 1993), Vol. 386, p. 243.
6. J. Gauss and J. F. Stanton, Adv. Chem. Phys. 123, 355 (2002). 10.1002/0471231509
7. W. Kutzelnigg, C. van Wllen, U. Fleischer, R. Franke, and T. van Mourik, in Nuclear Magnetic Shieldings and Molecular Structure, edited by J. A. Tossell (Kluwer Academic Publishers, Dordrecht, 1993), pp. 141-161.
8. P. Lazzeretti, in Encyclopedia of Computational Chemistry, edited by P. von Ragué Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, New York, 1998), Vol. 3, p. 1659.
9. P. Lazzeretti, Prog. Nucl. Magn. Reson. Spectrosc. 36, 1 (2000). 10.1016/S0079-6565(99)00021-7
10. T. A. Keith and R. F. W. Bader, Chem. Phys. Lett. 194, 1 (1992). 10.1016/0009-2614(92)85733-Q
11. T. A. Keith and R. F. W. Bader, Chem. Phys. Lett. 210, 223 (1993). 10.1016/0009-2614(93)89127-4
12. R. F. W. Bader and T. A. Keith, J. Chem. Phys. 99, 3683 (1993). 10.1063/1.466166
13. P. Lazzeretti, M. Malagoli, and R. Zanasi, Chem. Phys. Lett. 220, 299 (1994). 10.1016/0009-2614(94)00158-8
14. S. Coriani, P. Lazzeretti, M. Malagoli, and R. Zanasi, Theor. Chim. Acta 89, 181 (1994). 10.1007/BF01132801
15. R. Zanasi, P. Lazzeretti, M. Malagoli, and F. Piccinini, J. Chem. Phys. 102, 7150 (1995). 10.1063/1.469109
16. R. Zanasi, J. Chem. Phys. 105, 1460 (1996). 10.1063/1.472008
17. P. W. Fowler, R. Zanasi, B. Cadioli, and E. Steiner, Chem. Phys. Lett. 251, 132 (1996). 10.1016/0009-2614(96)00120-0
18. R. Zanasi, P. Lazzeretti, and P. W. Fowler, Chem. Phys. Lett. 278, 251 (1997). 10.1016/S0009-2614(97)00983-4
19. P. W. Fowler, E. Steiner, B. Cadioli, and R. Zanasi, J. Phys. Chem. A 102, 7297 (1998). 10.1021/jp981231j
20. A. Soncini, J. Chem. Theory Comput. 3, 2243 (2007). 10.1021/ct700169h
21. A. Soncini and P. W. Fowler, Chem. Phys. Lett. 450, 431 (2008). 10.1016/j.cplett.2007.11.053
22. R. Bast, J. Jusélius, and T. Saue, Chem. Phys. 356, 187 (2009). 10.1016/j.chemphys.2008.10.040
23. R. Herges and D. Geuenich, J. Phys. Chem. A 105, 3214 (2001). 10.1021/jp0034426 (Pubitemid 35373090)
24. J. Jusélius, D. Sundholm, and J. Gauss, J. Chem. Phys. 121, 3952 (2004). 10.1063/1.1773136
25. T. A. Keith, Chem. Phys. 213, 123 (1996).
26. S. T. Epstein, J. Chem. Phys. 58, 1592 (1973). 10.1063/1.1679398
27. J. Gauss, J. Chem. Phys. 99, 3629 (1993). 10.1063/1.466161
28. K. Ruud, T. Helgaker, R. Kobayashi, P. Jrgensen, K. L. Bak, and H. J. A. Jensen, J. Chem. Phys. 100, 8178 (1994). 10.1063/1.466812
29. J. Gauss and J. F. Stanton, J. Chem. Phys. 102, 251 (1995). 10.1063/1.469397
30. J. Gauss and J. F. Stanton, J. Chem. Phys. 104, 2574 (1996). 10.1063/1.471005
31. J. Gauss, J. Chem. Phys. 116, 4773 (2002). 10.1063/1.1462612 (Pubitemid 34923835)
32. F. R. Salsbury Jr. and R. A. Harris, J. Chem. Phys. 104, 5497 (1996). 10.1063/1.471789
33. S. Taubert, V. R. I. Kaila, and D. Sundholm, Int. J. Quantum Chem. 111, 848 (2011). 10.1002/qua.22869
34. H. Fliegl, D. Sundholm, S. Taubert, J. Jusélius, and W. Klopper, J. Phys. Chem. A 113, 8668 (2009). 10.1021/jp9029776
35. J. A. Elvidge and L. M. Jackman, J. Chem. Soc. 859 (1961). 10.1039/jr9610000859
36. J. A. Pople and K. G. Untch, J. Am. Chem. Soc. 88, 4811 (1966). 10.1021/ja00973a009
37. S. Taubert, J. Jusélius, D. Sundholm, W. Klopper, and H. Fliegl, J. Phys. Chem. A 112, 13584 (2008). 10.1021/jp805086q
38. S. Taubert, D. Sundholm, and F. Pichierri, J. Org. Chem. 74, 6495 (2009). 10.1021/jo900736d
39. P. Lazzeretti, Phys. Chem. Chem. Phys. 6, 217 (2004). 10.1039/b311178d
40. H. Fliegl, D. Sundholm, S. Taubert, and F. Pichierri, J. Phys. Chem. A 114, 7153 (2010). 10.1021/jp1021517
41. M. P. Johansson, J. Phys. Chem. C 113, 524 (2009). 10.1021/jp8087918
42. M. P. Johansson, J. Jusélius, and D. Sundholm, Angew. Chem., Int. Ed. 44, 1843 (2005). 10.1002/anie.200462348
43. J. Jusélius and D. Sundholm, Phys. Chem. Chem. Phys. 10, 6630 (2008). 10.1039/b808082h
44. S. Taubert, D. Sundholm, and F. Pichierri, J. Org. Chem. 75, 5867 (2010). 10.1021/jo100902w
45. Y. C. Lin, J. Jusélius, D. Sundholm, and J. Gauss, J. Chem. Phys. 122, 214308 (2005). 10.1063/1.1924590 (Pubitemid 40890511)
46. Y. C. Lin, D. Sundholm, J. Jusélius, L. F. Cui, X. Li, H. J. Zhai, and L. S. Wang, J. Phys. Chem. A 110, 4244 (2006). 10.1021/jp056789n
47. Y. C. Lin, D. Sundholm, and J. Jusélius, J. Chem. Theory Comput. 2, 761 (2006). 10.1021/ct050297x
48. H. Fliegl, O. Lehtonen, D. Sundholm, and V. R. I. Kaila, Phys. Chem. Chem. Phys. 13, 434 (2011). 10.1039/c0cp00622j
49. M. Wyss, E. Riaplov, A. Batalov, J. P. Maier, T. Weber, W. Meyer, and P. Rosmus, J. Chem. Phys. 119, 9703 (2003). 10.1063/1.1613251
50. P. Cias, M. Araki, A. Denisov, and J. P. Maier, J. Chem. Phys. 121, 6776 (2004). 10.1063/1.1791153
51. A. Batalov, J. Fulara, I. Shnitko, and J. P. Maier, Chem. Phys. Lett. 404, 315 (2005). 10.1016/j.cplett.2005.01.081 (Pubitemid 40342633)
52. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, Coord. Chem. Rev. 250, 2811 (2006). 10.1016/j.ccr.2006.03.032
53. . Chacaga, E. B. Jochnowitz, Z. Guennoun, H. Ding, and J. P. Maier, Intern. J. Mass. Spectrom. 280, 174 (2009). 10.1016/j.ijms.2008.08.006
54. S. Li, R. J. Van Zee, and W. Weltner Jr., Chem. Phys. Lett. 262, 298 (1996). 10.1016/0009-2614(96)01094-9
55. K. K. Baeck and R. J. Bartlett, J. Chem. Phys. 109, 1334 (1998). 10.1063/1.476685 (Pubitemid 128678551)
56. P. W. Villalta and D. G. Leopold, J. Chem. Phys. 130, 024303 (2009). 10.1063/1.2973625
57. P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N. J. R. van Eikema Hommes, J. Am. Chem. Soc. 118, 6317 (1996). 10.1021/ja960582d (Pubitemid 26236878)
58. A. I. Boldyrev and L. S. Wang, Chem. Rev. 105, 3716 (2005). 10.1021/cr030091t (Pubitemid 41622396)
59. P. B. Karadakov, J. Phys. Chem. A 112, 7303 (2008). 10.1021/jp8037335
60. Z. Rinkevicius, J. Vaara, L. Telyatnyk, and O. Vahtras, J. Chem. Phys. 118, 2550 (2003). 10.1063/1.1535904
61. I. Bertini, C. Luchinat, and G. Parigi, Solution NMR of Paramagnetic Molecules (Elsevier, Amsterdam, 2001).
62. T. O. Pennanen and J. Vaara, J. Chem. Phys. 123, 174102 (2005). 10.1063/1.2079947 (Pubitemid 41567390)
63. T. O. Pennanen and J. Vaara, Phys. Rev. Lett. 100, 133002 (2008). 10.1103/PhysRevLett.100.133002 (Pubitemid 351490869)
64. J. Vaara, Phys. Chem. Chem. Phys. 9, 5399 (2007). 10.1039/b706135h
65. F. Weigend and M. Hser, Theor. Chem. Acc. 97, 331 (1997).
66. F. Weigend, M. Hser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
67. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
68. M. Hser, R. Ahlrichs, H. P. Baron, P. Weis, and H. Horn, Theor. Chim. Acta 83, 455 (1992). 10.1007/BF01113068
69. J. Gauss, Chem. Phys. Lett. 191, 614 (1992). 10.1016/0009-2614(92)85598-5
70. M. Kollwitz and J. Gauss, Chem. Phys. Lett. 260, 639 (1996). 10.1016/0009-2614(96)00897-4
71. M. Kollwitz, M. Hser, and J. Gauss, J. Chem. Phys. 108, 8295 (1998). 10.1063/1.476258
72. M. Kllay and J. Gauss, J. Chem. Phys. 120, 6841 (2004). 10.1063/1.1668632
73. J. F. Stanton, J. Gauss, M. E. Harding, and P. G. Szalay (2009), CFOUR, coupled cluster techniques for computational chemistry, a quantum-chemical program package also with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T. -C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, D. P. O'Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, M. E. Varner, J. Vzquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almlf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wllen. For the current version. See http://www.cfour.de.
74. M. Kllay and P. R. Surjn, J. Chem. Phys. 115, 2945 (2001), MRCC, a string-based quantum chemical program suite written by M. Kllay. See http://www.mrcc.hu for the current version. 10.1063/1.1383290 (Pubitemid 32796736)
75. R. Ahlrichs, M. Br, M. Hser, H. Horn, and C. Klmel, Chem. Phys. Lett. 162, 165 (1989), See http://www.turbomole.com for the current version. 10.1016/0009-2614(89)85118-8
76. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
77. J. P. Perdew, Phys. Rev. B 33, 8822 (1986). 10.1103/PhysRevB.33.8822
78. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
79. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
80. A. Schfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). 10.1063/1.463096
81. F. Weigend, F. Furche, and R. Ahlrichs, J. Chem. Phys. 119, 12753 (2003). 10.1063/1.1627293
82. M. D. Wodrich, C. Corminboeuf, S. S. Park, and P. von Ragué Schleyer, Chemistry 13, 4582 (2007). 10.1002/chem.200700154 (Pubitemid 46925565)
83. S. Pelloni, P. Lazzeretti, and R. Zanasi, J. Phys. Chem. A 111, 8163 (2007). 10.1021/jp0710638 (Pubitemid 47387832)
84. R. I. Carion, B. Champagne, G. Monaco, R. Zanasi, S. Pelloni, and P. Lazzeretti, J. Chem. Theory Comput. 6, 2002 (2010). 10.1021/ct100175j
85. N. C. Baird, J. Am. Chem. Soc. 94, 4941 (1972). 10.1021/ja00769a025
86. P. W. Fowler, E. Steiner, and L. W. Jenneskens, Chem. Phys. Lett. 371, 719 (2003). 10.1016/S0009-2614(03)00349-X (Pubitemid 36379733)
87. T. O. Pennanen, J. Machek, S. Taubert, J. Vaara, and D. Hnyk, Phys. Chem. Chem. Phys. 12, 7018 (2010). 10.1039/b923891c
88. JMOL: an open-source Java viewer for chemical structures in 3D.., See http://www.jmol.org.
89. L. Laaksonen, J. Mol. Graphics 10, 33 (1992). 10.1016/0263-7855(92)80007- Z
90. D. L. Bergman, L. Laaksonen, and A. Laaksonen, J. Mol. Graphics Modell. 15, 301 (1997). 10.1016/S1093-3263(98)00003-5 (Pubitemid 28312649)
91. G. Schaftenaar and J. H. Noordik, J. Comput.-Aided Mol. Des. 14, 123 (2000). 10.1023/A:1008193805436 (Pubitemid 30110670)