Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Journal of Chemical Physics

Volumn 135, Issue 9, 2011, Pages

  Kurashige, Yuki ^a   Yanai, Takeshi ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ACTIVE SPACES; BASIS SETS; CAS-SCF; COMPLETE ACTIVE SPACE; DISSOCIATION ENERGIES; DYNAMICAL CORRELATIONS; LARGE SIZES; MANY-BODY; MULTI REFERENCE; ORBITALS; POTENTIAL ENERGY CURVES; REFERENCE FUNCTIONS; SECOND ORDER PERTURBATION THEORY; SELF-CONSISTENT FIELD;

CHROMIUM; CURRENT VOLTAGE CHARACTERISTICS; DENSITY FUNCTIONAL THEORY; DYNAMICAL SYSTEMS; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; QUANTUM THEORY; STATISTICAL MECHANICS;

PERTURBATION TECHNIQUES;

EID: 80052788502     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3629454     Document Type: Article

References (108)

1. J. Olsen, B. O. Roos, P. Jrgensen, and H. J.A. Jensen, J. Chem. Phys. 89, 2185 (1988). 10.1063/1.455063
2. P.-. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477 (1990). 10.1021/j100377a011
3. H. Nakano, R. Uchiyama, and K. Hirao, J. Comput. Chem. 23, 1166 (2002). 10.1002/jcc.10050 (Pubitemid 34854447)
4. D. Walter and E. A. Carter, Chem. Phys. Lett. 346, 177 (2001). 10.1016/S0009-2614(01)00966-6 (Pubitemid 33396332)
5. F. Faglioni and W. A. Goddard III, Int. J. Quantum Chem. 73, 1 (1999). 10.1002/(SICI)1097-461X(1999)73:11::AID-QUA13.0.CO;2-0
6. W. J. Hunt, P. J. Hay, and W. A. Goddard III, J. Chem. Phys. 57, 738 (1972). 10.1063/1.1678308
7. J. Cullen, Chem. Phys. Lett. 202, 217 (1996). 10.1016/0301-0104(95)00321- 5 (Pubitemid 126021872)
8. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 117, 9190 (2002). 10.1063/1.1515319
9. V. A. Rassolov and F. Xu, J. Chem. Phys. 127, 044104 (2007). 10.1063/1.2755738 (Pubitemid 47192039)
10. J. A. Parkhill, K. Lawler, and M. Head-Gordon, J. Chem. Phys. 130, 084101 (2009). 10.1063/1.3086027
11. R. Shepard, J. Phys. Chem. A 109, 11629 (2005). 10.1021/jp0543431 (Pubitemid 43081393)
12. R. Shepard, J. Phys. Chem. A 110, 8880 (2006). 10.1021/jp060336g (Pubitemid 44187391)
13. R. Shepard, G. Gidofalvi, and P. D. Hovland, Int. J. Quantum Chem. 110, 2938 (2010). 10.1002/qua.22867
14. K. H. Marti, B. Bauer, M. Reiher, M. Troyer, and F. Verstraete, New J. Phys. 12, 103008 (2010). 10.1088/1367-2630/12/10/103008
15. K. H. Marti and M. Reiher, Phys. Chem. Chem. Phys. 13, 6750 (2011). 10.1039/c0cp01883j
16. H. J. Changlani, J. M. Kinder, C. J. Umrigar, and G. K.-L. Chan, Phys. Rev. B 80, 245116 (2009). 10.1103/PhysRevB.80.245116
17. G. K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462 (2002). 10.1063/1.1449459 (Pubitemid 34405140)
18. K. H. Marti, I. M. Ondk, G. Moritz, and M. Reiher, J. Chem. Phys. 128, 014104 (2008). 10.1063/1.2805383
19. D. Zgid and M. Nooijen, J. Chem. Phys. 128, 014107 (2008). 10.1063/1.2814150
20. Y. Kurashige and T. Yanai, J. Chem. Phys. 130, 234114 (2009). 10.1063/1.3152576
21. G. K.-L. Chan, J. J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, and T. Yanai, Front. Quantum Syst. Chem. Phys. 18, 49 (2008). 10.1007/978-1-4020-8707-3
22. G. K.-L. Chan and D. Zgid, Ann. Rep. Comput. Chem. 5, 149 (2009). 10.1016/S1574-1400(09)00507-6
23. G. K.-L. Chan and S. Sharma, Ann. Rev. Phys. Chem. 62, 465 (2011). 10.1146/annurev-physchem-032210-103338
24. S. R. White, Phys. Rev. Lett. 69, 2863 (1992). 10.1103/PhysRevLett.69. 2863
25. S. R. White, Phys. Rev. B 48, 10345 (1993). 10.1103/PhysRevB.48.10345
26. S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999). 10.1063/1.478295
27. G. K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 118, 8551 (2003). 10.1063/1.1574318
28. G. K.-L. Chan, J. Chem. Phys. 120, 3172 (2004). 10.1063/1.1638734
29. G. K.-L. Chan, M. Kllay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004). 10.1063/1.1783212
30. A. O. Mitrushenkov, G. Fano, F. Ortolani, R. Linguerri, and P. Palmieri, J. Chem. Phys. 115, 6815 (2001). 10.1063/1.1389475 (Pubitemid 33028807)
31. D. Zgid and M. Nooijen, J. Chem. Phys. 128, 144116 (2008). 10.1063/1.2883981 (Pubitemid 351551815)
32. D. Ghosh, J. Hachmann, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 128, 144117 (2008). 10.1063/1.2883976 (Pubitemid 351537153)
33. T. Yanai, Y. Kurashige, D. Ghosh, and G. K.-L. Chan, Int. J. Quantum Chem. 109, 2178 (2009). 10.1002/qua.22099
34. W. Mizukami, Y. Kurashige, and T. Yanai, J. Chem. Phys. 133, 091101 (2010). 10.1063/1.3476461
35. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974). 10.1007/BF02394557
36. P. E. M. Siegbahn, Int. J. Quantum Chem. 18, 1229 (1980). 10.1002/qua.560180510
37. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
38. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988). 10.1016/0009-2614(88)87412-8
39. E. R. Davidson and D. W. Silver, Chem. Phys. Lett. 52, 403 (1977). 10.1016/0009-2614(77)80475-2
40. R. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988). 10.1016/0009-2614(88)87388-3
41. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993). 10.1016/0009-2614(93)85670-J
42. M. Torheyden and E. F. Valeev, J. Chem. Phys. 131, 171103 (2009). 10.1063/1.3254836
43. T. Shiozaki, G. Knizia, and H.-J. Werner, J. Chem. Phys. 134, 034113 (2011). 10.1063/1.3528720
44. K. Andersson, P.-. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
45. K. Andersson, P.-. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
46. P.-. Malmqvist, K. Pierloot, A. R. M. Shahi, C. J. Cramer, and L. Gagliardi, J. Chem. Phys. 128, 204109 (2008). 10.1063/1.2920188 (Pubitemid 351771346)
47. K. Hirao, Chem. Phys. Lett. 190, 374 (1992). 10.1016/0009-2614(92)85354-D
48. H. Nakano, J. Chem. Phys. 99, 7983 (1993). 10.1063/1.465674
49. S. Ten-no, Chem. Phys. Lett. 447, 175 (2007). 10.1016/j.cplett.2007.09. 006 (Pubitemid 47500162)
50. H.-J. Werner, Mol. Phys. 89, 645 (1996). 10.1080/00268979609482499
51. P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000). 10.1063/1.481132
52. T. Shiozaki and H.-J. Werner, J. Chem. Phys. 133, 141103 (2010). 10.1063/1.3489000
53. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). 10.1063/1.1361246 (Pubitemid 32616407)
54. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). 10.1063/1.1515317
55. C. Angeli, B. Bories, A. Cavallini, and R. Cimiraglia, J. Chem. Phys. 124, 054108 (2006). 10.1063/1.2148946 (Pubitemid 43204509)
56. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991). 10.1063/1.460031
57. A. Banerjee and J. Simons, J. Chem. Phys. 76, 4548 (1982). 10.1063/1.443551
58. M. R. Hoffmann and J. Simons, J. Chem. Phys. 88, 993 (1988). 10.1063/1.454125
59. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987). 10.1063/1.452291
60. M. Kllay, P. G. Szalay, and P. R. Surjn, J. Chem. Phys. 117, 980 (2002). 10.1063/1.1483856
61. J. A. Parkhill and M. Head-Gordon, J. Chem. Phys. 133, 124102 (2010). 10.1063/1.3483556
62. S. Li, J. Chem. Phys. 120, 5017 (2004). 10.1063/1.1646355
63. F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011). 10.1063/1.3559149
64. M. Hanauer and A. Khn, J. Chem. Phys. 134, 204111 (2011). 10.1063/1.3592786
65. D. Datta, L. Kong, and M. Nooijen, J. Chem. Phys. 134, 214116 (2011). 10.1063/1.3592494
66. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006). 10.1063/1.2196410 (Pubitemid 43786143)
67. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 127, 104107 (2007). 10.1063/1.2761870 (Pubitemid 47421918)
68. E. Neuscamman, E. Yanai, and G. K.-L. Chan, J. Chem. Phys. 130, 124102 (2009). 10.1063/1.3086932
69. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 132, 024106 (2010). 10.1063/1.3274822
70. E. Neuscamman, T. Yanai, and G. K.-L. Chan, Int. Rev. Phys. Chem. 29, 231 (2010). 10.1080/01442351003620540
71. T. Yanai, Y. Kurashige, E. Neuscamman, and G. K.-L. Chan, J. Chem. Phys. 132, 024105 (2010). 10.1063/1.3275806
72. M. W, in Methods of Electronic Structure Theory, edited by, H. F. Schaefer III, (Plenum, New York, 1977), pp. 413-446.
73. H.-J. Werner and E. A. Reinsch, J. Chem. Phys. 76, 3144 (1982). 10.1063/1.443357
74. B. O. Roos, P. Linse, P. E. M. Siegbahn, and M. R. A. Blomberg, Chem. Phys. 66, 197 (1982). 10.1016/0301-0104(82)88019-1
75. D. Zgid and M. Nooijen, J. Chem. Phys. 128, 144115 (2008). 10.1063/1.2883980 (Pubitemid 351537152)
76. S. stlund and S. Rommer, Phys. Rev. Lett. 75, 3537 (1995). 10.1103/PhysRevLett.75.3537
77. S. Rommer and S. stlund, Phys. Rev. B 55, 2164 (1997). 10.1103/PhysRevB.55.2164
78. F. Verstraete, D. Porras, and J. I. Cirac, Phys. Rev. Lett. 93, 227205 (2004). 10.1103/PhysRevLett.93.227205 (Pubitemid 40072806)
79. U. Schollwck, Rev. Mod. Phys. 77, 259 (2005). 10.1103/RevModPhys.77.259 (Pubitemid 41490660)
80. S. R. White, Phys. Rev. B 72, 180403 (2005). 10.1103/PhysRevB.72.180403 (Pubitemid 43021976)
81. K. Andersson, Theo. Chim. Acta 91, 31 (1995). 10.1007/BF01113860
82. G. Ghigo, B. O. Roos, and P.-. Malmqvist, Chem. Phys. Lett. 396, 142 (2004). 10.1016/j.cplett.2004.08.032
83. C. Angeli, M. Pastore, and R. Cimiraglia, Theor. Chem. Acc. 117, 743 (2007). 10.1007/s00214-006-0207-0
84. M. M. Goodgame and W. A. Goddard III, Phys. Rev. Lett. 54, 661 (1985). 10.1103/PhysRevLett.54.661
85. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 174, 501 (1990). 10.1016/S0009-2614(90)87186-U
86. K. Andersson, B. O. Roos, P.-. Malmqvist, and P.-O. Widmark, Chem. Phys. Lett. 230, 391 (1994). 10.1016/0009-2614(94)01183-4
87. C. W. Bauschlicher Jr., and H. Partridge, Chem. Phys. Lett. 231, 277 (1994). 10.1016/0009-2614(94)01243-1
88. B. O. Roos and K. Andersson, Chem. Phys. Lett. 245, 215 (1995). 10.1016/0009-2614(95)01010-7
89. H. Stoll and H.-J. Werner, Mol. Phys. 88, 793 (1996). 10.1080/00268979609482455
90. B. O. Roos, Collect. Czech. Chem. Commun. 68, 265 (2003). 10.1135/cccc20030265 (Pubitemid 36422610)
91. P. Celani, H. Stoll, H.-J. Werner, and P. J. Knowles, Mol. Phys. 102, 2369 (2004). 10.1080/00268970412331317788 (Pubitemid 40002180)
92. D. Zgid, D. Ghosh, E. Neuscamman, and G. K.-L. Chan, J. Chem. Phys. 130, 194107 (2009). 10.1063/1.3132922
93. H. Dachsel, R. J. Harrison, and D. A. Dixon, J. Phys. Chem. A 103, 152 (1999). 10.1021/jp982648s
94. T. Mller, J. Phys. Chem. A 113, 12729 (2009). 10.1021/jp905254u
95. F. Ruiperez, F. Aquilante, J. M. Ugalde, and I. Infante, J. Chem. Theor. Comp. 7, 1640 (2011). 10.1021/ct200048z
96. K. Andersson and B. O. Roos, Chem. Phys. Lett. 191, 507 (1992). 10.1016/0009-2614(92)85581-T
97. B. O. Roos, K. Andersson, M. P. Fulscher, P.-. Malmqvist, L. Serrano-Andres, K. Pierloot, and M. Merchan, in New Methods in Coumputational Quantum Mechanics, Advances in Chemical Physics Vol. 43, edited by, SI. Prigogine, and, S. A. Rice, (Wiley, New York, 1996), pp. 219-331.
98. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005). 10.1063/1.1998907 (Pubitemid 41235438)
99. N. Forsberg and P.-. Malmqvist, Chem. Phys. Lett. 274, 196 (1997). 10.1016/S0009-2614(97)00669-6
100. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989). 10.1103/PhysRevA.39.6016
101. B. A. Hess, Phys. Rev. A 33, 3742 (1986). 10.1103/PhysRevA.33.3742
102. See supplementary material at http://dx.doi.org/10.1063/1.3629454 E-JCPSA6-135-030133 for the total energies of the DMRG-SCF and DMRG-CASPT2 calculations.
103. Legeza and G. Fth, Phys. Rev. B 53, 14349 (1996). 10.1103/PhysRevB.53. 14349
104. V. E. Bondybey and J. H. English, Chem. Phys. Lett. 94, 443 (1983). 10.1016/0009-2614(83)85029-5
105. S. M. Casey and D. G. Leopold, J. Phys. Chem. 97, 816 (1993). 10.1021/j100106a005
106. K. Hilpert and K. Ruthardt, Ber. Bunsenges. Phys. Chem. 91, 724 (1987).
107. C. X. Su, D. A. Hales, and P. B. Armentrout, Chem. Phys. Lett. 201, 199 (1993). 10.1016/0009-2614(93)85056-T
108. B. Simard, M. A. Lebeault-Dorget, A. Marijnissen, and J. J. Ter Meulen, J. Chem. Phys. 108, 9668 (1998). 10.1063/1.476442