Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

Journal of Chemical Physics

Volumn 139, Issue 24, 2013, Pages

  Nakajima, Yuya ^a   Seino, Junji ^a   Nakai, Hiromi ^a,b,c  

^a WASEDA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COINAGE METALS; DIATOMIC MOLECULES; ENERGY GRADIENTS; HALOGEN DIMERS; HYDROGEN HALIDES; NUMERICAL RESULTS; PERTURBATION THEORY; SILVER CLUSTER;

COINAGE; GRADIENT METHODS; METAL COMPLEXES; METAL HALIDES; MINTS;

NUMERICAL METHODS;

EID: 84903363829     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4850638     Document Type: Article

References (86)

1. P. Pyykkö, Chem. Rev. 88, 563 (1988). 10.1021/cr00085a006
2. K. Dyall and K. Fægri, Introduction to Relativistic Quantum Chemistry (Oxford University Press, 2007).
3. M. Reiher and A. Wolf, Relativistic Quantum Chemistry (Wiley-VCH, Germany, 2009).
4. J. Autschbach, J. Chem. Phys. 136, 150902 (2012). 10.1063/1.3702628
5. L. Visscher and K. G. Dyall, J. Chem. Phys. 104, 9040 (1996). 10.1063/1.471636
6. M. Abe, S. Mori, T. Nakajima, and K. Hirao, Chem. Phys. 311, 129 (2005). 10.1016/j.chemphys.2004.09.035
7. P. Salek, T. Helgaker, and T. Saue, Chem. Phys. 311, 187 (2005). 10.1016/j.chemphys.2004.10.011
8. S. Komorovský, M. Repsiský, O. L. Malkina, V. G. Malkin, I. Malkinaí, and M. Kaupp, J. Chem. Phys. 128, 104101 (2008). 10.1063/1.2837472
9. W. H. E. Schwarz and E. Wechsei-Trakowski, Chem. Phys. Lett. 85, 94 (1982). 10.1016/0009-2614(82)83468-4
10. T. Nakajima, T. Yanai, and K. Hirao, J. Comput. Chem. 23, 847 (2002). 10.1002/jcc.10059
11. W. Liu and D. Peng, J. Chem. Phys. 125, 044102 (2006). 10.1063/1.2222365
12. M. S. Kelley and T. Shiozaki, J. Chem. Phys. 138, 204113 (2013). 10.1063/1.4807612
13. R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992). 10.1063/1.462210
14. T. Nakajima and K. Hirao, J. Chem. Phys. 119, 4105 (2003). 10.1063/1.1594173
15. C. van Wüllen and C. Michauk, J. Chem. Phys. 123, 204113 (2005). 10.1063/1.2133731
16. J. Seino and M. Hada, Chem. Phys. Lett. 442, 134 (2007). 10.1016/j.cplett.2007.05.044
17. J. Seino and M. Hada, Chem. Phys. Lett. 461, 327 (2008). 10.1016/j.cplett.2008.07.009
18. J. Sikkema, L. Visscher, T. Saue, and M. lliaš, J. Chem. Phys. 131, 124116 (2009). 10.1063/1.3239505
19. C. Chang, M. Pelissier, and P. Durand, Phys. Scr. 34, 394 (1986). 10.1088/0031-8949/34/5/007
20. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993). 10.1063/1.466059
21. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994). 10.1063/1.467943
22. T. Nakajima and K. Hirao, Chem. Phys. Lett. 302, 383 (1999). 10.1016/S0009-2614(99)00150-5
23. K. G. Dyall, J. Chem. Phys. 106, 9618 (1997). 10.1063/1.473860
24. E. van Lenthe, A. Ehlers, and E.-J. Baerends, J. Chem. Phys. 110, 8943 (1999). 10.1063/1.478813
25. J. H. van Lenthe, S. Faas, and J. G. Snijders, Chem. Phys. Lett. 328, 107 (2000). 10.1016/S0009-2614(00)00832-0
26. M. Filatov and D. Cremer, J. Chem. Phys. 118, 6741 (2003). 10.1063/1.1561046
27. D. G. Fedorov, T. Nakajima, and K. Hirao, Chem. Phys. Lett. 335, 183 (2001). 10.1016/S0009-2614(01)00023-9
28. M. Filatov and D. Cremer, Chem. Phys. Lett. 370, 647 (2003). 10.1016/S0009-2614(03)00181-7
29. W. Zou, M. Filatov, and D. Cremer, J. Chem. Phys. 134, 244117 (2011). 10.1063/1.3603454
30. W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005). 10.1063/1.2137315
31. L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 78, 29 (1950). 10.1103/PhysRev.78.29
32. M. Douglas and N. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74) 90333-9
33. T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786 (2000). 10.1063/1.1316037
34. M. Barysz, J. Chem. Phys. 114, 9315 (2001). 10.1063/1.1370532
35. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001). 10.1063/1.1329891
36. M. Reiher and A. Wolf, J. Chem. Phys. 121, 10945 (2004). 10.1063/1.1818681
37. M. Barysz and A. J. Sadlej, J. Chem. Phys. 116, 2696 (2002). 10.1063/1.1436462
38. V. A. Nasluzov and N. Rösch, Chem. Phys. 210, 413 (1996). 10.1016/0301-0104(96)00137-1
39. I. Malkina, O. L. Malkina, and V. G. Malkin, Chem. Phys. Lett. 361, 231 (2002). 10.1016/S0009-2614(02)00956-9
40. A. V. Matveev, V. A. Nasluzov, and N. Rösch, Int. J. Quantum Chem. 107, 3236 (2007). 10.1002/qua.21501
41. F. Neese, A. Wolf, T. Fleig, M. Reiher, and B. A. Hess, J. Chem. Phys. 122, 204107 (2005). 10.1063/1.1904589
42. R. Mastalerz, G. Barone, R. Lindh, and M. Reiher, J. Chem. Phys. 127, 074105 (2007). 10.1063/1.2761880
43. J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012). 10.1063/1.4729463
44. J. Seino and H. Nakai, J. Chem. Phys. 137, 144101 (2012). 10.1063/1.4757263
45. W. Yang, Phys. Rev. Lett. 66, 1438 (1991). 10.1103/PhysRevLett.66.1438
46. W. Yang and T.-S. Lee, J. Chem. Phys. 103, 5674 (1995). 10.1063/1.470549
47. T. Akama, M. Kobayashi, and H. Nakai, J. Comput. Chem. 28, 2003 (2007). 10.1002/jcc.20707
48. M. Kobayashi, T. Akama, and H. Nakai, J. Chem. Phys. 125, 204106 (2006). 10.1063/1.2388261
49. M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys. 127, 074103 (2007). 10.1063/1.2761878
50. M. Kobayashi and H. Nakai, J. Chem. Phys. 129, 044103 (2008). 10.1063/1.2956490
51. M. Kobayashi and H. Nakai, Int. J. Quantum Chem. 109, 2227 (2009). 10.1002/qua.22111
52. M. Kobayashi and H. Nakai, J. Chem. Phys. 131, 114108 (2009). 10.1063/1.3211119
53. M. Kobayashi and H. Nakai, Phys. Chem. Chem. Phys. 14, 7629 (2012). 10.1039/c2cp40153c
54. J. Seino and H. Nakai, J. Chem. Phys. 139, 034109 (2013). 10.1063/1.4813595
55. H. A. Bethe and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Springer, Berlin, 1957).
56. B. A. Hess, Phys. Rev. A 32, 756 (1985). 10.1103/PhysRevA.32.756
57. L. Visscher, Theor. Chem. Acc. 98, 68 (1997). 10.1007/s002140050280
58. I.-K. Suh, H. Ohta, and Y. Waseda, J. Mater. Sci. 23, 757 (1988). 10.1007/BF01174717
59. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
60. Y. Sakai, E. Miyoshi, M. Klobukowski, and S. Huzinaga, J. Chem. Phys. 106, 8084 (1997). 10.1063/1.473816
61. T. Noro, M. Sekiya, and T. Koga, Theor. Chem. Acc. 98, 25 (1997). 10.1007/s002140050274
62. M. Sekiya, T. Noro, T. Koga, and H. Matsuyam, J. Mol. Struct.: THEOCHEM 451, 51 (1998). 10.1016/S0166-1280(98)00175-4
63. E. Miyoshi, Y. Sakai, K. Tanaka, and M. Masamura, J. Mol. Struct.: THEOCHEM 451, 73 (1998). 10.1016/S0166-1280(98)00161-4
64. T. Noro, M. Sekiya, T. Koga, and H. Matsuyama, Theor. Chem. Acc. 104, 146 (2000). 10.1007/s002140000126
65. M. Sekiya, T. Noro, Y. Osanai, and T. Koga, Theor. Chem. Acc. 106, 297 (2001). 10.1007/s002140100278
66. Y. Osanai, M. Sekiya, T. Noro, and T. Koga, Mol. Phys. 101, 65 (2003). 10.1080/00268970210162763
67. T. Noro, M. Sekiya, Y. Osanai, E. Miyoshi, and T. Koga, J. Chem. Phys. 119, 5142 (2003). 10.1063/1.1597651
68. Y. Osanai, T. Noro, E. Miyoshi, M. Sekiya, and T. Koga, J. Chem. Phys. 120, 6408 (2004). 10.1063/1.1665395
69. Y. Osanai, M. S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, and E. Miyoshi, Chem. Phys. Lett. 452, 210 (2008). 10.1016/j.cplett.2007.12.019
70. H. Mori, K. Ueno-Noto, Y. Osanai, T. Noro, T. Fujiwara, M. Klobukowski, and E. Miyoshi, Chem. Phys. Lett. 476, 317 (2009). 10.1016/j.cplett.2009.06.019
71. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987). 10.1063/1.452288
72. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005). 10.1016/j.chemphys.2004.10.005
73. K. A. Peterson, D. Figgen, M. Dolg, and H. Stoll, J. Chem. Phys. 126, 124101 (2007). 10.1063/1.2647019
74. D. Figgen, K. A. Peterson, M. Dolg, and H. Stoll, J. Chem. Phys. 130, 164108 (2009). 10.1063/1.3119665
75. J. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
76. D. E. Woon and J. T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
77. M. W. Schmidt, J. A. B. Kim, K. Baldride, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
78. DIRAC, a relativistic ab initio electronic structure program, Release DIRAC12 (2012), written by H. J. Aa. Jensen, R. Bast, T. Saue, and L. Visscher, with contributions from V. Bakken, K. G. Dyall, S. Dubillard, U. Ekström, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, A. S. P. Gomes, T. Helgaker, J. K. Lærdahl, Y. S. Lee, J. Henriksson, M. Iliaš, Ch. R. Jacob, S. Knecht, S. Komorovský, O. Kullie, C. V. Larsen, H. S. Nataraj, P. Norman, G. Olejniczak, J. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, K. Ruud, P. Sałek, B. Schimmelpfennig, J. Sikkema, A. J. Thorvaldsen, J. Thyssen, J. van Stralen, S. Villaume, O. Visser, T. Winther, and S. Yamamoto, see http://www.diracprogram.org.
79. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 09, Revision A.2, Gaussian, Inc., Wallingford, CT, 2009.
80. Y.-K. Han, C. Bae, S.-K. Son, and Y. S. Lee, J. Chem. Phys. 112, 2684 (2000). 10.1063/1.480842
81. J. Y. Seto, Z. Morbi, F. Charron, S. K. Lee, P. F. Bernath, and R. J. L. Roy, J. Chem. Phys. 110, 11756 (1999). 10.1063/1.479120
82. K. P. Huber and G. Herzberg, Chemistry Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
83. T. Noro, M. Sekiya, and T. Koga, Theor. Chem. Acc. 109, 85 (2003). 10.1007/s00214-002-0425-z
84. T. Koga, H. Tatewaki, and T. Shimazaki, Chem. Phys. Lett. 328, 473 (2000). 10.1016/S0009-2614(00)00948-9
85. R. S. Ram, C. N. Jarman, and P. F. Bernath, J. Mol. Spectrosc. 156, 468 (1992). 10.1016/0022-2852(92)90247-L
86. H.-G. Krämer, V. Beutel, K. Weyers, and W. Demtröder, Chem. Phys. Lett. 193, 331 (1992). 10.1016/0009-2614(92)85639-R