Calculation of electronic g-tensors using coupled cluster theory

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11541-11549

  Gauss, Jürgen ^a   Kállay, Mihály ^b   Neese, Frank ^c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; BASIS SETS; BENCHMARK CALCULATIONS; CLUSTER OPERATOR; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON CORRELATION EFFECT; ELECTRON SPINS; ELECTRONIC G-TENSORS; FUNCTIONALS; G SHIFT; LIGHT ELEMENTS; ORBITAL RELAXATION;

CHEMICAL ELEMENTS; DENSITY FUNCTIONAL THEORY; GAGES; SPIN DYNAMICS;

TENSORS;

EID: 70350381565     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9028535     Document Type: Article

References (119)

1. Schweiger, A.; Jeschke, G. Principles of Pulse Electron Paramagnetic Resonance; Oxford University Press: Oxford, U.K., 2001.
2. The Quantum Chemical Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; WileyVCH: Weinheim, Germany, 2004.
3. McWeeny, R. J. Chem. Phys. 1965, 42, 1717.
4. McWeeny, R. Spins in Chemistry; Academic Press: New York, 1970.
5. Harriman, J. E. Theoretical Foundations of Electronic Spin Resonance; Academic Press: New York, 1978.
6. Moores, W. H.; McWeeny, R. Proc. R. Soc. London, Ser. A 1973, 332, 365.
7. Lushington, G. H.; Bündgen, P.; Grein, F. Int, J. Quantum Chem. 1995, 55, 377.
8. Lushington, G. H.; Grein, F. Int. J. Quantum. Chem. Symp. 1996, 30, 467.
9. Lushington, G. H.; Grein, F. J. Chem. Phys. 1997, 106, 3292.
10. Lushington, G. H. J. Phys. Chem. A 2000, 104, 2969.
11. Geurts, P. J. M.; Bouten, P. C. P.; van der Avoird, A. J. Chem. Phys. 1980, 73, 1306.
12. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. A 1997, 101, 3388.
13. Parr, R. J.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1994.
14. London, F. J. Phys. Radium 1937, 8, 397.
15. Ditchfield, R. Mol. Phys. 1974, 27, 789.
16. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
17. Malkina, O. L.; Vaara, J.; Schimmelpfennig, B.; Munzarova, M.; Malkin, V. G.; Kaupp, M, J. Am. Chem. Soc. 2000, 122, 9206.
18. Hess, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. Chem, Phys. Lett. 1996, 251, 365.
19. Neese, F. J. Chem. Phys. 2005, 122, 034107.
20. Neese, F. J. Chem. Phys. 2001, 115, 11080.
21. Arbuznikov, A. V.; Kaupp, M.; Malkin, V. G.; Reviakine, R.; Malkina, O. L. Phys. Chem. Chem. Phys. 2002, 4, 5467.
22. Arbuznikov, A. V.; Kaupp, M. Chem. Phys. Lett. 2004, 391, 16.
23. Arbuznikov, A. V.; Kaupp, M, Int, J. Quantum Chem. 2005, 104, 261.
24. van Lenthe, E.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1997, 107, 2488.
25. Belanzoni, P.; van Lenthe, E.; Baerends, E. J. J. Chem. Phys. 2001, 114, 4421.
26. Neyman, K. M.; Ganyushin, D. L.; Matveev, A. V.; Nasluzov, V. A. J. Phys. Chem. A 2002, 106, 5022.
27. Quiney, H. M.; Belanzoni, P. Chem. Phys. Lett. 2002, 353, 253.
28. Neese, F. Chem. Phys. Lett. 2003, 380, 721.
29. Pierloot, K.; Delabie, A.; Groothaert, M. H.; Schoonheydt, R. A. Phys. Chem. Chem. Phys. 2001, 3, 2174.
30. Delabie, A.; Pierloot, K.; Groothaert, M. H.; Weykhusen, B. M.; Schoonheydt, R. A. Phys. Chem. Chem. Phys. 2002, 4, 134.
31. Vancoillie, S.; Malmqvist, P.-A.; Pierloot, K. ChemPhysChem 2007, 8, 1803.
32. Bownridge, S.; Grein, F.; Tatchen, J.; Kleinschmidt, M.; Marian, C. M. J. Chem. Phys. 2003, 118, 9552.
33. Gilka, N.; Tatchen, J.; Marian, C. M. Chem. Phys. 2008, 343, 258.
34. Neese, F. Magn. Reson. Chem. 2004, 42, S187.
35. Van Gastel, M.; Lassman, G.; Lubitz, W.; Neese, F. J. Am. Chem. Soc. 2004, 126, 2237.
36. Neese, F. J. J. Inorg. Biochem. 2006, 100, 716.
37. Vahtras, O.; Minaev, B.; Ågren, H. Chem. Phys. Lett. 1997, 281, 186.
38. Engström, M.; Minaev, B.; Vahtras, O.; Ågren, H. Chem. Phys. 1998, 237, 149.
39. Vahtras, O.; Engström, M.; Schimmelpfennig, B. Chem. Phys. Lett. 2002, 351, 424.
40. Bolvin, H. ChemPhysChem 2006, 7, 1575.
41. Neese, F. Mol. Phys. 2007, 105, 2507.
42. Bartlett, R. J. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1047.
43. Gauss, J. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; Wiley: New York, 1998; p 615.
44. Crawford, T. D.; Schaefer, H. F., III. In Reviews of Computational Chemistry: Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley: New York, 2000; Vol.14, p 33.
45. Bartlett, R. J.; Musial, M. Rev. Mod. Phys. 2007, 79, 291.
46. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
47. Noga, J.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 1041.
48. Scuseria, G. E.; Schaefer, H. F., III. Chem. Phys. Lett. 1988, 132, 382
49. Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1990, 93, 6104.
50. Kállay, M.; Surjan, P. R. J. Chem. Phys. 2001, 115, 2945.
51. Bomble, Y. J.; Kállay, M.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2005, 123, 054101.
52. Kállay, M.; Gauss, J. J. Chem. Phys. 2005, 123, 214105.
53. Martin, J. M. L.; de Oliveira, G. J. Chem. Phys. 1999, 111, 1843.
54. Boese, A. D.; Oren, M.; Atasoylu, O.; Martin, J. M. L.; Kállay, M.; Gauss, J. J. Chem. Phys. 2004, 120, 4129.
55. Karton, A.; Rabinovich, E.; Martin, J. M. L.; Ruscic, B. J. Chem. Phys. 2006, 125, 144108.
56. Tajti, A.; Szalay, P. G.; Császár, A. G.; Kállay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vázquez, J.; Stanton, J. F. J. Chem. Phys. 2004, 121, 11599.
57. Bomble, Y. J.; Vázquez, J.; Kállay, M.; Michauk, C.; Szalay, P. G.; Császár, A. G.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2006, 125, 064108.
58. Harding, M. E.; Vázquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2008, 128, 114111.
59. Feller, D.; Peterson, K. A.; Crawford, T. D. J. Chem. Phys. 2006, 124, 054107.
60. Feller, D.; Peterson, K. A. J. Chem. Phys. 2007, 126, 114105.
61. Feller, D.; Peterson, K. A.; Dixon, D. J. Chem. Phys. 2008, 129, 204105.
62. Heckert, M.; Kállay, M.; Gauss, J. Mol. Phys. 2005, 103, 2109.
63. Heckert, M.; Kállay, M.; Tew, D. P.; Klopper, W.; Gauss, J. J. Chem. Phys. 2006, 125, 044108.
64. Puzzarini, C.; Heckert, M.; Gauss, J. J. Chem. Phys. 2008, 128, 194108.
65. Monkhorst, H. J. Int. J. Quantum Chem. Symp. 1977, 11, 421.
66. Christiansen, O.; Jørgensen, P.; Hättig, C. Int. J. Quantum Chem. 1998, 68, 1.
67. Koch, H.; Jensen, H. J. Aa.; Jørgensen, P.; Helgaker, T.; Scuseria, G. E.; Schaefer, H. F., III. J. Chem. Phys. 1990, 92, 4924.
68. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1995, 102, 251.
69. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1995, 103, 3561.
70. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574.
71. Gauss, J.; Stanton, J. F. Chem. Phys. Lett. 1997, 276, 70.
72. Szalay, P. G.; Gauss, J.; Stanton, J. F. Theor. Chem. Acc. 1998, 100, 5.
73. Gauss, J. J. Chem. Phys. 2002, 116, 4773.
74. Kállay, M.; Gauss, J. J. Chem. Phys. 2004, 120, 6841.
75. Mills, I.; Cvitaš, T.; Homann, K.; Kallay, N.; Kuchitsu, K. Quantities, Units and Symbols in Physical Chemistry, 2nd ed.; Blackwell Science: London: 1993.
76. Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995, p 152.
77. Koseki, S.; Gordon, M. S.; Schmidt, M. W.; Matsunaga, N. J. Phys. Chem. 1995, 99, 12764.
78. Koseki, S.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. A 1998, 102, 10430.
79. Čížek, J. J. Chem, Phys. 1966, 45, 4256.
80. Čížek, J. Adv. Chem. Phys. 1966, 14, 35.
81. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
82. Arponen, J. Ann. Phys. 1983, 151, 311.
83. Adamowicz, L.; Laidig, W. D.; Bartlett, R. J. Int. J. Quantum Chem. Symp. 1984, 18, 245.
84. Gauss, J. In Methods and Algorithms of Quantum Chemistry, 2nd ed.; Grotendorst, J., Ed.; John von Neumann Institute for Computing: Jülich, Germany, 2000; p 541.
85. Stanton, J. F.; Gauss, J. In Modern Ideas in Coupled-Cluster Methods; Bartlett, R. J., Ed.; World-Scientific: Singapore, 1997; p 49.
86. Gauss, J.; Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1991, 95, 2623.
87. Salter, E. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1987, 87, 502.
88. Stevens, R. M.; Pitzer, R. M.; Lipscomb, W. N. J. Chem. Phys. 1963, 38, 550.
89. Handy, N. C.; Schaefer, H. F., III. J. Chem. Phys. 1984, 51, 5031.
90. Stanton, J. F. Chem. Phys. Lett. 1994, 101, 371.
91. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
92. Neogrády, P.; Urban, M.; Hubač, I. J. Chem. Phys. 1994, 100, 3706.
93. Szalay, P. G.; Gauss, J. J. Chem. Phys. 1997, 107, 9028.
94. Janssen, C. L.; Schaefer, H. F., III. Theor. Chem. Acta 1991, 79, 1.
95. Li, X.; Paldus, J. J. Chem. Phys. 1994, 101, 8812.
96. Jeziorski, B.; Paldus, J.; Jankowski, P. Int. J. Quantum Chem. 1995, 56, 129.
97. Heckert, M.; Heun, O.; Gauss, J.; Szalay, P. G. J. Chem. Phys. 2006, 124, 124105.
98. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
99. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
100. Wilson, A. K.; van Mourik, T.; Dunning, T. H., Jr. J. Mol, Struct.: THEOCHEM 1998, 388, 339.
101. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1995, 103, 4572.
102. Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Bemholdt, D. E.; Berger, C.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Vamer, M. E.; Vázquez, J.; Wang, F.; Watts, J. D., including the integral packages MOLECULE, (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.) and ECP routines by Mitin, A. V.; van Wüllen, C. CFour, a quantum chemical program package, 2009;
103. see http:// www.cfour.de (accessed March 2009).
104. Kállay, M. MRCC, a string-based quantum chemical program suite; 2009;
105. see http://www.mrcc.hu (accessed March 2009).
106. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
107. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
108. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
109. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
110. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
111. Tao, J.; Perdew, J. P.; Staroverov, V.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
112. Kossmann, S.; Kirchner, B.; Neese, F. Mol. Phys. 2007, 105, 2049.
113. Neese, F. with, contributions from Becker, U.; Ganyushin, D.; Liakos, D.; Kossman, S.; Petrenko, T.; Riplinger, C.; Valeev, E. F.; Wennmohs, F. ORCA, an ab initio, density functional, and semi-empirical electronic structure package, version 2.7 revision 0; http://www.thch.unibonn.de/tc/orca (accessed March. 2009).
114. Benisvy, L.; Bittl, R.; Bothe, E.; Garner, C. D.; McMaster, J.; Ross, S.; Teutloff, C.; Neese, F. Angew. Chem., Int. Ed. 2005, 44, 5314.
115. Christiansen, O.; Koch, H.; Jørgensen, P. Chem. Phys. Lett. 1995, 243, 409.
116. Schütz, M.; Werner, H.-J. J. Chem. Phys. 2001, 114, 661.
117. Neese, F.; Wennmohs, F.; Hansen, A. J. Chem. Phys. 2009, 130, 114108.
118. Auer, A. A.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2003, 118, 10407.
119. Curl, R. F. Mol. Phys. 1965, 9, 585.