An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

Journal of Chemical Physics

Volumn 144, Issue 20, 2016, Pages

  Hannon, Kevin P ^a   Li, Chenyang ^a   Evangelista, Francesco A ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; GROUP THEORY; ISOMERS; NUMERICAL METHODS; STATISTICAL MECHANICS;

COUPLED-CLUSTER THEORY; EFFICIENT IMPLEMENTATION; EQUILIBRIUM STRUCTURES; PERTURBATION THEORY; PLESSET PERTURBATION THEORY; REFERENCE DENSITIES; RENORMALIZATION GROUP; TWO-ELECTRON INTEGRALS;

PERTURBATION TECHNIQUES;

EID: 84971298286     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4951684     Document Type: Article

References (128)

1. S. Hirata, X. He, M. R. Hermes, and S. Y. Willow, J. Phys. Chem. A 118, 655 (2014). 10.1021/jp410587b
2. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973). 10.1063/1.1679012
3. B. I. Dunlap, J. Connolly, and J. Sabin, J. Chem. Phys. 71, 3396 (1979). 10.1063/1.438728
4. N. H. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977). 10.1002/qua.560120408
5. H. Koch, A. S. de Merás, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003). 10.1063/1.1578621
6. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007). 10.1063/1.2736701
7. F. Aquilante, L. Gagliardi, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 130, 154107 (2009). 10.1063/1.3116784
8. F. Aquilante, L. Boman, J. Boström, H. Koch, R. Lindh, A. S. de Merás, and T. B. Pedersen, in Linear-Scaling Techniques in Computational Chemistry and Physics, Challenges and Advances in Computational Chemistry and Physics Vol. 13, edited by R. Zalesny, M. G. Papadopoulos, P. G. Mezey, and J. Leszczynski (Springer, Netherlands, 2011), pp. 301-343.
9. N. J. Higham, WIREs: Comput. Stat. 1, 251 (2009). 10.1002/wics.18
10. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003). 10.1063/1.1564816
11. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999). 10.1063/1.478256
12. M. Schutz, G. Hetzer, and H. J. Werner, J. Chem. Phys. 111, 5691 (1999). 10.1063/1.479957
13. B. Doser, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 130, 064107 (2009). 10.1063/1.3072903
14. S. Y. Willow, K. S. Kim, and S. Hirata, J. Chem. Phys. 137, 204122 (2012). 10.1063/1.4768697
15. S. Y. Willow, M. R. Hermes, K. S. Kim, and S. Hirata, J. Chem. Theory Comput. 9, 4396 (2013). 10.1021/ct400557z
16. D. Neuhauser, E. Rabani, and R. Baer, J. Chem. Theory Comput. 9, 24 (2012). 10.1021/ct300946j
17. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
18. K. Hirao, Chem. Phys. Lett. 190, 374 (1992). 10.1016/0009-2614(92)85354-D
19. P. M. Kozlowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994). 10.1063/1.466355
20. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). 10.1063/1.1361246
21. R. K. Chaudhuri, K. F. Freed, G. Hose, P. Piecuch, K. Kowalski, M. Włoch, S. Chattopadhyay, D. Mukherjee, Z. Rolik, Á. Szabados, G. Tóth, and P. R. Surján, J. Chem. Phys. 122, 134105 (2005). 10.1063/1.1863912
22. M. R. Hoffmann, D. Datta, S. Das, D. Mukherjee, A. Szabados, Z. Rolik, and P. R. Surján, J. Chem. Phys. 131, 204104 (2009). 10.1063/1.3265769
23. F. A. Evangelista, A. C. Simmonett, H. F. Schaefer, D. Mukherjee, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2009). 10.1039/b822910d
24. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993). 10.1103/PhysRevA.47.2738
25. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Phys. Rev. A 35, 4930 (1987). 10.1103/PhysRevA.35.4930
26. K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000). 10.1103/PhysRevA.61.052506
27. K. Kowalski and P. Piecuch, Int. J. Quantum Chem. 80, 757 (2000). 10.1002/1097-461X(2000)80:4/5<757::AID-QUA25>3.0.CO;2-A
28. B. O. Roos and K. Andersson, Chem. Phys. Lett. 245, 215 (1995). 10.1016/0009-2614(95)01010-7
29. C. Camacho, H. A. Witek, and S. Yamamoto, J. Comput. Chem. 30, 468 (2009). 10.1002/jcc.21074
30. C. Camacho, R. Cimiraglia, and H. A. Witek, Phys. Chem. Chem. Phys. 12, 5058 (2010). 10.1039/c000196a
31. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). 10.1063/1.1515317
32. C. Angeli, M. Pastore, and R. Cimiraglia, Theor. Chem. Acc. 117, 743 (2007). 10.1007/s00214-006-0207-0
33. K. G. Dyall, J. Chem. Phys. 102, 4909 (1995). 10.1063/1.469539
34. D. Zgid, D. Ghosh, E. Neuscamman, and G. K.-L. Chan, J. Chem. Phys. 130, 194107 (2009). 10.1063/1.3132922
35. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
36. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998). 10.1080/002689798168448
37. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
38. J. Pittner, P. Nachtigall, P. Aársky, J. Mášik, and I. Hubač, J. Chem. Phys. 110, 10275 (1999). 10.1063/1.478961
39. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407
40. L. Kong, K. R. Shamasundar, O. Demel, and M. Nooijen, J. Chem. Phys. 130, 114101 (2009). 10.1063/1.3089302
41. D. Datta, L. Kong, and M. Nooijen, J. Chem. Phys. 134, 214116 (2011). 10.1063/1.3592494
42. D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012). 10.1063/1.4766361
43. M. Nooijen, O. Demel, D. Datta, L. Kong, K. R. Shamasundar, V. Lotrich, L. M. Huntington, and F. Neese, J. Chem. Phys. 140, 081102 (2014). 10.1063/1.4866795
44. Z. Chen and M. R. Hoffmann, J. Chem. Phys. 137, 014108 (2012). 10.1063/1.4731634
45. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006). 10.1063/1.2196410
46. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 127, 104107 (2007). 10.1063/1.2761870
47. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 132, 024106 (2010). 10.1063/1.3274822
48. F. A. Evangelista, J. Chem. Phys. 141, 054109 (2014). 10.1063/1.4890660
49. S. Kehrein, The Flow Equation Approach to Many-Particle Systems (Springer, Berlin, Heidelberg, 2006).
50. F. Wegner, Ann. Phys. 506, 77 (1994). 10.1002/andp.19945060203
51. K. Tsukiyama, S. Bogner, and A. Schwenk, Phys. Rev. Lett. 106, 222502 (2011). 10.1103/PhysRevLett.106.222502
52. K. Tsukiyama, S. Bogner, and A. Schwenk, Phys. Rev. C 85, 061304 (2012). 10.1103/PhysRevC.85.061304
53. H. Hergert, S. Bogner, T. Morris, S. Binder, A. Calci, J. Langhammer, and R. Roth, Phys. Rev. C 90, 041302 (2014). 10.1103/PhysRevC.90.041302
54. E. Jurgenson, P. Navratil, and R. Furnstahl, Phys. Rev. Lett. 103, 082501 (2009). 10.1103/PhysRevLett.103.082501
55. S. Bogner, R. Furnstahl, and R. Perry, Phys. Rev. C 75, 061001 (2007). 10.1103/PhysRevC.75.061001
56. W. Kutzelnigg, in Recent Progress in Coupled Cluster Methods, Challenges and Advances in Computational Chemistry and Physics Vol. 11, edited by P. Cársky, J. Paldus, and J. Pittner (Springer, Netherlands, 2010), pp. 299-356.
57. W. Kutzelnigg, Int. J. Quantum Chem. 109, 3858 (2009). 10.1002/qua.22384
58. S. D. Głazek and K. G. Wilson, Phys. Rev. D 49, 4214 (1994). 10.1103/PhysRevD.49.4214
59. F. Wegner, " Flow equations for Hamiltonians," in Advances in Solid State Physics (Springer Berlin Heidelberg, Berlin, Heidelberg, 2000), Vol. 40, pp. 133-142.
60. S. R. White, J. Chem. Phys. 117, 7472 (2002). 10.1063/1.1508370
61. I. Lindgren, Int. J. Quantum Chem. 14, 33 (1978). 10.1002/qua.560140804
62. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 104, 2652 (1996). 10.1063/1.471010
63. B. O. Roos, P. Linse, P. E. Siegbahn, and M. R. Blomberg, Chem. Phys. 66, 197 (1982). 10.1016/0301-0104(82)88019-1
64. P. Pulay, Int. J. Quantum Chem. 111, 3273 (2011). 10.1002/qua.23052
65. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
66. S. R. White, Phys. Rev. Lett. 69, 2863 (1992). 10.1103/PhysRevLett.69.2863
67. G. K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462 (2002). 10.1063/1.1449459
68. S. Wouters and D. Van Neck, Eur. Phys. J. D 68, 1 (2014). 10.1140/epjd/e2014-50500-1
69. R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, and G. K.-L. Chan, J. Chem. Phys. 142, 034102 (2015). 10.1063/1.4905329
70. Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104 (2011). 10.1063/1.3629454
71. C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015). 10.1021/acs.jctc.5b00134
72. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997). 10.1063/1.474405
73. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem. 10, 1 (1976). 10.1002/qua.560100802
74. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978). 10.1002/qua.560140503
75. F. Weigend, M. Kattannek, and R. Ahlrichs, J. Chem. Phys. 130, 164106 (2009). 10.1063/1.3116103
76. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000). 10.1063/1.1290013
77. F. Aquilante, T. B. Pedersen, R. Lindh, B. O. Roos, A. Sánchez de Merás, and H. Koch, J. Chem. Phys. 129, 024113 (2008). 10.1063/1.2953696
78. E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 132, 184111 (2010). 10.1063/1.3426316
79. A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687 (2013). 10.1021/ct400250u
80. E. Epifanovsky, D. Zuev, X. Feng, K. Khistyaev, Y. Shao, and A. I. Krylov, J. Chem. Phys. 139, 134105 (2013). 10.1063/1.4820484
81. W. Györffy, T. Shiozaki, G. Knizia, and H.-J. Werner, J. Chem. Phys. 138, 104104 (2013). 10.1063/1.4793737
82. F. Aquilante, P.-Å. Malmqvist, T. B. Pedersen, A. Ghosh, and B. O. Roos, J. Chem. Theory Comput. 4, 694 (2008). 10.1021/ct700263h
83. J. Boström, M. G. Delcey, F. Aquilante, L. Serrano-Andrés, T. B. Pedersen, and R. Lindh, J. Chem. Theory Comput. 6, 747 (2010). 10.1021/ct900612k
84. F. Neese, WIREs: Comput. Mol. Sci. 2, 73 (2012). 10.1002/wcms.81
85. D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997). 10.1016/S0009-2614(97)00714-8
86. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
87. K. R. Shamasundar, J. Chem. Phys. 131, 174109 (2009). 10.1063/1.3256237
88. L. Kong, M. Nooijen, and D. Mukherjee, J. Chem. Phys. 132, 234107 (2010). 10.1063/1.3439395
89. D. Sinha, R. Maitra, and D. Mukherjee, Comput. Theor. Chem. 1003, 62 (2013). 10.1016/j.comptc.2012.09.035
90. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 110, 2800 (1999). 10.1063/1.478189
91. D. A. Mazziotti, Chem. Rev. 112, 244 (2011). 10.1021/cr2000493
92. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989). 10.1016/0009-2614(89)85013-4
93. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, UK, 2009).
94. H. Hergert, S. Bogner, T. Morris, A. Schwenk, and K. Tsukiyama, Phys. Rep. 621, 165 (2016). 10.1016/j.physrep.2015.12.007
95. R. A. Kendall and H. A. Früchtl, Theor. Chem. Acc. 97, 158 (1997). 10.1007/s002140050249
96. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002). 10.1063/1.1445115
97. G. H. Golub and C. F. Van Loan, Matrix Computations (Johns Hopkins University Press, 2012).
98. D. E. Bernholdt and R. J. Harrison, Chem. Phys. Lett. 250, 477 (1996). 10.1016/0009-2614(96)00054-1
99. Forte, a suite of quantum chemistry methods for strongly correlated electrons. For the current version, see https://github.com/evangelistalab/forte, 2015.
100. J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs: Comput. Mol. Sci. 2, 556 (2012). 10.1002/wcms.93
101. Ambit is a C++ library for the implementation of tensor product calculations through a clean, concise user interface, written by Turney, J. M., Parrish, R. M., Evangelista, F. A., and Smith, D. G., for the current version, see https://github.com/jturney/ambit, 2015.
102. X. Li and J. Paldus, Can. J. Chem. 87, 917 (2009). 10.1139/V09-029
103. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
104. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
105. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
106. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, and W. A. de Jong, Comput. Phys. Commun. 181, 1477 (2010). 10.1016/j.cpc.2010.04.018
107. F. A. Cotton, Chemical Applications of Group Theory (John Wiley & Sons, 2008).
108. D. E. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1994). 10.1063/1.466439
109. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
110. C. Hättig, Phys. Chem. Chem. Phys. 7, 59 (2005). 10.1039/B415208E
111. H. H. Wenk, M. Winkler, and W. Sander, Angew. Chem., Int. Ed. 42, 502 (2003). 10.1002/anie.200390151
112. R. Sanz, Org. Prep. Proced. Int. 40, 215 (2008). 10.1080/00304940809458089
113. M. Abe, J. Ye, and M. Mishima, Chem. Soc. Rev. 41, 3808 (2012). 10.1039/c2cs00005a
114. R. Hoffmann, A. Imamura, and W. J. Hehre, J. Am. Chem. Soc. 90, 1499 (1968). 10.1021/ja01008a018
115. R. R. Squires and C. J. Cramer, J. Phys. Chem. A 102, 9072 (1998). 10.1021/jp983449b
116. P. G. Wenthold, R. R. Squires, and W. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998). 10.1021/ja9803355
117. C. J. Cramer, J. Am. Chem. Soc. 120, 6261 (1998). 10.1021/ja9806579
118. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. 114, 10638 (2001). 10.1063/1.1373433
119. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014
120. E. B. Wang, C. A. Parish, and H. Lischka, J. Chem. Phys. 129, 044306 (2008). 10.1063/1.2955744
121. J. Brabec, S. Krishnamoorthy, H. J. van Dam, K. Kowalski, and J. Pittner, Chem. Phys. Lett. 514, 347 (2011). 10.1016/j.cplett.2011.08.016
122. J. Brabec, K. Bhaskaran-Nair, K. Kowalski, J. Pittner, and H. J. van Dam, Chem. Phys. Lett. 542, 128 (2012). 10.1016/j.cplett.2012.05.064
123. I. Hubač, J. Pittner, and P. Aársky, J. Chem. Phys. 112, 8779 (2000). 10.1063/1.481493
124. N. J. Mayhall and M. Head-Gordon, J. Chem. Phys. 141, 044112 (2014). 10.1063/1.4889918
125. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
126. J. Almlöf, Chem. Phys. Lett. 181, 319 (1991). 10.1016/0009-2614(91)80078-C
127. M. Häser and J. Almlöf, J. Chem. Phys. 96, 489 (1992). 10.1063/1.462485
128. D. S. Lambrecht, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 123, 184102 (2005). 10.1063/1.2079987