Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

Journal of Chemical Physics

Volumn 139, Issue 3, 2013, Pages

  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

CLUSTER ANALYSIS; COMPUTATION THEORY; ELECTRON CORRELATIONS; ELECTRONS; HAMILTONIANS; METAL HALIDES; MOLECULES; NUMERICAL METHODS; PLATINUM METALS; QUANTUM CHEMISTRY; RELATIVITY;

COMPUTATIONAL COSTS; CONVENTIONAL METHODS; COUPLED-CLUSTER THEORY; ELECTRON CORRELATION CALCULATIONS; NUMERICAL APPLICATIONS; RELATIVISTIC EFFECTS; RELATIVISTIC ELECTRON; SCALAR-RELATIVISTIC EFFECTS;

CORRELATION METHODS;

EID: 84903362058     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4813595     Document Type: Article

References (78)

1. R. E., Moss, Advanced Molecular Quantum Mechanics (Chapman and Hall, London, 1973).
2. P., Schwerdtfeger, Relativistic Electronic Structure Theory, Part 1. Fundamentals (Elsevier, Amsterdam, 2002).
3. I., Goidenko, I., Tupitsyn, and G., Plunien, Eur. Phys. J. D, 45, 171 (2007). 10.1140/epjd/e2007-00143-4
4. M., Barysz and Y., Ishikawa, Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics (Springer, Dordrecht, 2010), Vol. 10.
5. W. H. E., Schwarz and E., Wechsel-Trakowski, Chem. Phys. Lett., 85, 94 (1982). 10.1016/0009-2614(82)83468-4
6. L., Visscher, Theor. Chem. Acc., 98, 68 (1997). 10.1007/s002140050280
7. T., Nakajima, T., Yanai, and K., Hirao, J. Comput. Chem., 23, 847 (2002). 10.1002/jcc.10059
8. W., Liu and D., Peng, J. Chem. Phys., 125, 044102 (2006). 10.1063/1.2222365
9. Q., Sun, W., Liu, and W., Kutzelnigg, Theor. Chem. Acc., 129, 423 (2011). 10.1007/s00214-010-0876-6
10. H., Tatewaki and Y., Watanabe, Chem. Phys., 389, 58 (2011). 10.1016/j.chemphys.2011.07.028
11. W., Liu, Phys. Chem. Chem. Phys., 14, 35 (2012). 10.1039/c1cp21718f
12. S., Faas, J. G., Snijders, J. H., van Lenthe, E., van Lenthe, and E. J., Baerends, Chem. Phys. Lett., 246, 632 (1995). 10.1016/0009-2614(95)01156-0
13. K. G., Dyall, J. Chem. Phys., 106, 9618 (1997). 10.1063/1.473860
14. D., Peng, W., Liu, Y., Xiao, and L., Cheng, J. Chem. Phys., 127, 104106 (2007). 10.1063/1.2772856
15. J., Sikkema, L., Visscher, T., Saue, and M., Iliaš, J. Chem. Phys., 131, 124116 (2009). 10.1063/1.3239505
16. W., Liu, Mol. Phys., 108, 1679 (2010). 10.1080/00268971003781571
17. R., Samzow, B. A., Hess, and G., Jansen, J. Chem. Phys., 96, 1227 (1992). 10.1063/1.462210
18. C., Park and J. E., Almlöf, Chem. Phys. Lett., 231, 269 (1994). 10.1016/0009-2614(94)01255-5
19. A., Matveev and N., Rosch, J. Chem. Phys., 118, 3997 (2003). 10.1063/1.1540615
20. T., Nakajima and K., Hirao, J. Chem. Phys., 119, 4105 (2003). 10.1063/1.1594173
21. C., van Wüllen and C., Michauk, J. Chem. Phys., 123, 204113 (2005). 10.1063/1.2133731
22. B. A., Hess, Phys. Rev. A, 32, 756 (1985). 10.1103/PhysRevA.32.756
23. J., Seino and M., Hada, Chem. Phys. Lett., 461, 327 (2008). 10.1016/j.cplett.2008.07.009
24. T., Saue, ChemPhysChem, 12, 3077 (2011). 10.1002/cphc.201100682
25. D., Peng and M., Reiher, Theor. Chem. Acc., 131, 1081 (2012). 10.1007/s00214-011-1081-y
26. P. J., Hay and W. R., Wadt, J. Chem. Phys., 82, 270 (1985). 10.1063/1.448799
27. F., Rakowitz, C. M., Marian, and L., Seijo, J. Chem. Phys., 111, 10436 (1999). 10.1063/1.480398
28. D., Figgen, G., Rauhut, M., Dolg, and H., Stoll, Chem. Phys., 311, 227 (2005). 10.1016/j.chemphys.2004.10.005
29. T., Ishikawa, Y., Mochizuki, T., Nakano, S., Amari, H., Mori, H., Honda, T., Fujita, H., Tokiwa, S., Tanaka, Y., Komeiji, K., Fukuzawa, K., Tanaka, and E., Miyoshi, Chem. Phys. Lett., 427, 159 (2006). 10.1016/j.cplett.2006.06.103
30. P., Schwerdtfeger, ChemPhysChem, 12, 3143 (2011). 10.1002/cphc.201100387
31. M., Dolg and X., Cao, Chem. Rev., 112, 403 (2012). 10.1021/cr2001383
32. U., Wahlgren, B., Schimmelpfennig, S., Jusuf, H., Strömsnes, O., Gropen, and L., Maron, Chem. Phys. Lett., 287, 525 (1998). 10.1016/S0009- 2614(98)00208-5
33. J., Thar and B., Kirchner, J. Chem. Phys., 130, 124103 (2009). 10.1063/1.3086655
34. L., Gagliardi, N. C., Handy, A. G., Ioannou, C. K., Skylaris, S., Spencer, A., Willetts, and A. M., Simper, Chem. Phys. Lett., 283, 187 (1998). 10.1016/S0009-2614(97)01346-8
35. K. G., Dyall, J. Chem. Phys., 115, 9136 (2001). 10.1063/1.1413512
36. K. G., Dyall, J. Comput. Chem., 23, 786 (2002). 10.1002/jcc.10048
37. A. V., Matveev and N., Rösch, J. Chem. Phys., 128, 244102 (2008). 10.1063/1.2940352
38. D., Peng and M., Reiher, J. Chem. Phys., 136, 244108 (2012). 10.1063/1.4729788
39. D., Peng, N., Middendorf, F., Weigend, and M., Reiher, J. Chem. Phys., 138, 184105 (2013). 10.1063/1.4803693
40. J., Seino and H., Nakai, J. Chem. Phys., 136, 244102 (2012). 10.1063/1.4729463
41. J., Seino and H., Nakai, J. Chem. Phys., 137, 144101 (2012). 10.1063/1.4757263
42. M., Barysz, A. J., Sadlej, and J. G., Snijders, Int. J. Quantum Chem., 65, 225 (1997). 10.1002/(SICI)1097-461X(1997)65:3<225::AID-QUA4>3.0.CO;2-Y
43. M., Barysz and A. J., Sadlej, J. Chem. Phys., 116, 2696 (2002). 10.1063/1.1436462
44. C. H., Choi, K., Ruedenberg, and M. S., Gordon, J. Comput. Chem., 22, 1484 (2001). 10.1002/jcc.1102
45. C. H., Choi, J. Chem. Phys., 120, 3535 (2004). 10.1063/1.1642597
46. R., Zalesny, M. G., Papadopoulos, P. G., Mezey, and J., Leszczynski, Linear-scaling Techniques in Computational Chemistry and Physics (Springer, Berlin, 2011).
47. J. R., Reimers, Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology (John Wiley & Sons, Hoboken, 2011).
48. M. S., Gordon, D. G., Fedorov, S. R., Pruitt, and L. V., Slipchenko, Chem. Rev., 112, 632 (2012). 10.1021/cr200093j
49. T., Akama, M., Kobayashi, and H., Nakai, J. Comput. Chem., 28, 2003 (2007). 10.1002/jcc.20707
50. M., Kobayashi, T., Yoshikawa, and H., Nakai, Chem. Phys. Lett., 500, 172 (2010). 10.1016/j.cplett.2010.10.005
51. M., Kobayashi, Y., Imamura, and H., Nakai, J. Chem. Phys., 127, 074103 (2007). 10.1063/1.2761878
52. M., Kobayashi and H., Nakai, Int. J. Quantum Chem., 109, 2227 (2009). 10.1002/qua.22111
53. T., Yoshikawa, M., Kobayashi, and H., Nakai, Theor. Chem. Acc., 130, 411 (2011). 10.1007/s00214-011-1008-7
54. M., Kobayashi and H., Nakai, J. Chem. Phys., 129, 044103 (2008). 10.1063/1.2956490
55. M., Kobayashi and H., Nakai, J. Chem. Phys., 131, 114108 (2009). 10.1063/1.3211119
56. M., Kobayashi and H., Nakai, Phys. Chem. Chem. Phys., 14, 7629 (2012). 10.1039/c2cp40153c
57. W., Yang, Phys. Rev. Lett., 66, 1438 (1991). 10.1103/PhysRevLett.66.1438
58. W., Yang and T. S., Lee, J. Chem. Phys., 103, 5674 (1995). 10.1063/1.470549
59. H., Nakai, Chem. Phys. Lett., 363, 73 (2002). 10.1016/S0009-2614(02) 01151-X
60. X., He and K. M., Merz, Jr., J. Chem. Theory Comput., 6, 405 (2010). 10.1021/ct9006635
61. M. W., Schmidt, K. K., Baldridge, J. A., Boatz, S. T., Elbert, M. S., Gordon, J. H., Jensen, S., Koseki, N., Matsunaga, K. A., Nguyen, S. J., Su, T. L., Windus, M., Dupuis, and J. A., Montgomery, J. Comput. Chem., 14, 1347 (1993). 10.1002/jcc.540141112
62. M., Samoc, G. T., Dalton, J. A., Gladysz, Q., Zheng, Y., Velkov, H., Ågren, P., Norman, and M. G., Humphrey, Inorg. Chem., 47, 9946 (2008). 10.1021/ic801145c
63. T., Nautiyal, S. J., Youn, and K. S., Kim, Phys. Rev. B, 68, 033407 (2003). 10.1103/PhysRevB.68.033407
64. G. V., Nazin, X. H., Qiu, and W., Ho, Phys. Rev. Lett., 90, 216110 (2003). 10.1103/PhysRevLett.90.216110
65. P. J., Hay and W. R., Wadt, J. Chem. Phys., 82, 299 (1985). 10.1063/1.448975
66. A. W., Ehlers, M., Bohme, S., Dapprich, A., Gobbi, A., Hollwarth, V., Jonas, K. F., Kohler, R., Stegmann, A., Veldkamp, and G., Frenking, Chem. Phys. Lett., 208, 111 (1993). 10.1016/0009-2614(93)80086-5
67. L. E., Roy, P. J., Hay, and R. L., Martin, J. Chem. Theory Comput., 4, 1029 (2008). 10.1021/ct8000409
68. W. J., Hehre, R., Ditchfield, and J. A., Pople, J. Chem. Phys., 56, 2257 (1972). 10.1063/1.1677527
69. M. M., Francl, W. J., Petro, W. J., Hehre, J. S., Binkley, M. S., Gordon, D. J., DeFrees, and J. A., Pople, J. Chem. Phys., 77, 3654 (1982). 10.1063/1.444267
70. P. C., Hariharan and J. A., Pople, Theor. Chim. Acta, 28, 213 (1973). 10.1007/BF00533485
71. R., Krishnan, J. S., Binkley, R., Seeger, and J. A., Pople, J. Chem. Phys., 72, 650 (1980). 10.1063/1.438955
72. D., McLean and G. S., Chandler, J. Chem. Phys., 72, 5639 (1980). 10.1063/1.438980
73. A., Curtiss, M. P., McGrath, J.-P., Blandeau, N. E., Davis, R. C., Binning, Jr., and L., Radom, J. Chem. Phys., 103, 6104 (1995). 10.1063/1.470438
74. N., Glukhovstev, A., Pross, M. P., McGrath, and L., Radom, J. Chem. Phys., 103, 1878 (1995). 10.1063/1.469712
75. S., Huzinaga, Gaussian Basis Sets for Molecular Calculation (Elsevier, Amsterdam, 1984).
76. D. A., Pantazis, X., Chen, C. R., Landis, and F., Neese, J. Chem. Theory Comput., 4, 908 (2008). 10.1021/ct800047t
77. W. J., Pietro, B. A., Levi, W. J., Hehre, and R. F., Stewart, Inorg. Chem., 19, 2225 (1980). 10.1021/ic50210a005
78. H., Tatewaki and T., Noro, Chem. Phys. Lett., 399, 480 (2004). 10.1016/j.cplett.2004.10.058