Erratum: Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one-and two-body operators (Journal of Chemical Physics (2016) 144 (164114) DOI: 10.1063/1.4947218);Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators

Journal of Chemical Physics

Volumn 144, Issue 16, 2016, Pages

  Li, Chenyang ^a   Evangelista, Francesco A ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER ANALYSIS; FLUORINE COMPOUNDS; LINEARIZATION; NUMERICAL METHODS; STATISTICAL MECHANICS;

COUPLED-CLUSTER THEORY; HYDROGEN FLUORIDE; MOLECULAR NITROGEN; MULTI REFERENCE CONFIGURATION INTERACTIONS; NUMERICAL ROBUSTNESS; NUMERICALLY ROBUST; RENORMALIZATION GROUP; SINGLET-TRIPLET SPLITTING;

GROUP THEORY;

EID: 84969850284     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.5023493     Document Type: Erratum

References (121)

1. J. Van Vleck, Phys. Rev. 33, 467 (1929). 10.1103/PhysRev.33.467
2. E. C. Kemble, The Fundamental Principles of Quantum Mechanics: With Elementary Applications (Dover Publications, 2005).
3. C. Bloch, Nucl. Phys. 6, 329 (1958). 10.1016/0029-5582(58)90116-0
4. B. Brandow, Rev. Mod. Phys. 39, 771 (1967). 10.1103/RevModPhys.39.771
5. K. F. Freed, J. Chem. Phys. 60, 1765 (1974). 10.1063/1.1681274
6. B. Kirtman, J. Chem. Phys. 75, 798 (1981). 10.1063/1.442123
7. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
8. K. Hirao, Chem. Phys. Lett. 190, 374 (1992). 10.1016/0009-2614(92)85354-D
9. P. M. Kozlowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994). 10.1063/1.466355
10. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). 10.1063/1.1361246
11. 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
12. 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
13. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
14. P. G. Szalay, T. Müller, G. Gidofalvi, H. Lischka, and R. Shepard, Chem. Rev. 112, 108 (2012). 10.1021/cr200137a
15. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974). 10.1002/qua.560080106
16. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988). 10.1016/0009-2614(88)87388-3
17. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993). 10.1016/0009-2614(93)85670-J
18. I. Lindgren, Int. J. Quantum Chem. 14, 33 (1978). 10.1002/qua.560140804
19. M. A. Haque and D. Mukherjee, J. Chem. Phys. 80, 5058 (1984). 10.1063/1.446574
20. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
21. K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000). 10.1103/PhysRevA.61.052506
22. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003). 10.1063/1.1599283
23. J. Mášik and I. Hubač, Adv. Quantum Chem. 31, 75 (1998). 10.1016/S0065-3276(08)60184-7
24. J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys. 110, 10275 (1999). 10.1063/1.478961
25. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998). 10.1080/002689798168448
26. S. Das, D. Mukherjee, and M. Kállay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
27. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 125, 154113 (2006). 10.1063/1.2357923
28. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407
29. R. J. Bartlett and M. Musiał, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291
30. F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011). 10.1063/1.3559149
31. M. Hanauer and A. Köhn, J. Chem. Phys. 134, 204111 (2011). 10.1063/1.3592786
32. Z. Chen and M. R. Hoffmann, J. Chem. Phys. 137, 014108 (2012). 10.1063/1.4731634
33. D. Datta, L. Kong, and M. Nooijen, J. Chem. Phys. 134, 214116 (2011). 10.1063/1.3592494
34. O. Demel, D. Datta, and M. Nooijen, J. Chem. Phys. 138, 134108 (2013). 10.1063/1.4796523
35. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006). 10.1063/1.2196410
36. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 127, 104107 (2007). 10.1063/1.2761870
37. D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006). 10.1103/PhysRevLett.97.143002
38. D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007). 10.1103/PhysRevA.75.022505
39. A. E. DePrince, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 128, 234103 (2008). 10.1063/1.2937454
40. D. A. Mazziotti, Chem. Rev. 112, 244 (2012). 10.1021/cr2000493
41. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Phys. Rev. A 35, 4930 (1987). 10.1103/PhysRevA.35.4930
42. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993). 10.1103/PhysRevA.47.2738
43. B. O. Roos and K. Andersson, Chem. Phys. Lett. 245, 215 (1995). 10.1016/0009-2614(95)01010-7
44. C. Camacho, H. A. Witek, and S. Yamamoto, J. Comput. Chem. 30, 468 (2009). 10.1002/jcc.21074
45. C. Camacho, R. Cimiraglia, and H. A. Witek, Phys. Chem. Chem. Phys. 12, 5058 (2010). 10.1039/c000196a
46. N. Forsberg and P.-Å. Malmqvist, Chem. Phys. Lett. 274, 196 (1997). 10.1016/S0009-2614(97)00669-6
47. H. A. Witek, Y.-K. Choe, J. P. Finley, and K. Hirao, J. Comput. Chem. 23, 957 (2002). 10.1002/jcc.10098
48. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 130, 144112 (2009). 10.1063/1.3115467
49. K. G. Dyall, J Chem. Phys. 102, 4909 (1995). 10.1063/1.469539
50. K. Andersson, Theor. Chim. Acta 91, 31 (1995). 10.1007/BF01113860
51. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 132, 024106 (2010). 10.1063/1.3274822
52. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
53. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
54. Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104 (2011). 10.1063/1.3629454
55. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, Chem. Phys. Lett. 350, 297 (2001). 10.1016/S0009-2614(01)01303-3
56. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 104, 2652 (1996). 10.1063/1.471010
57. S. D. Głazek and K. G. Wilson, Phys. Rev. D 48, 5863 (1993). 10.1103/PhysRevD.48.5863
58. F. Wegner, " Flow equations for Hamiltonians," in Advances in Solid State Physics (Springer, Berlin Heidelberg, 2000), Vol. 40, pp. 133-142.
59. K. Tsukiyama, S. K. Bogner, and A. Schwenk, Phys. Rev. Lett. 106, 222502 (2011). 10.1103/PhysRevLett.106.222502
60. H. Hergert, S. K. Bogner, T. D. Morris, A. Schwenk, and K. Tsukiyama, Phys. Rep. 621, 165 (2016). 10.1016/j.physrep.2015.12.007
61. F. A. Evangelista, J. Chem. Phys. 141, 054109 (2014). 10.1063/1.4890660
62. C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015). 10.1021/acs.jctc.5b00134
63. D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997). 10.1016/S0009-2614(97)00714-8
64. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997). 10.1063/1.474405
65. K. R. Shamasundar, J. Chem. Phys. 131, 174109 (2009). 10.1063/1.3256237
66. L. Kong, M. Nooijen, and D. Mukherjee, J. Chem. Phys. 132, 234107 (2010). 10.1063/1.3439395
67. D. Sinha, R. Maitra, and D. Mukherjee, Comput. Theor. Chem. 1003, 62 (2013). 10.1016/j.comptc.2012.09.035
68. W. Kutzelnigg, K. R. Shamasundar, and D. Mukherjee, Mol. Phys. 108, 433 (2010). 10.1080/00268970903547926
69. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982) 10.1063/1.444231;
70. W. Kutzelnigg and S. Koch, J. Chem. Phys. 79, 4315 (1983) 10.1063/1.446313;
71. W. Kutzelnigg, J. Chem. Phys. 80, 822 (1984) 10.1063/1.446736;
72. W. Kutzelnigg, J. Chem. Phys. 82, 4166 (1985). 10.1063/1.448859
73. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A 32, 725 (1985) 10.1103/PhysRevA.32.725;
74. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A 32, 743 (1985) 10.1103/PhysRevA.32.743;
75. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A 37, 1908 (1988) 10.1103/PhysRevA.37.1908;
76. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A 37, 1926 (1988). 10.1103/PhysRevA.37.1926
77. F. A. Evangelista and J. Gauss, Chem. Phys. 401, 27 (2012). 10.1016/j.chemphys.2011.08.006
78. M. Hanauer and A. Köhn, Chem. Phys. 401, 50 (2012). 10.1016/j.chemphys.2011.09.024
79. W. Kutzelnigg, in Recent Progress in Coupled Cluster Methods, Challenges and Advances in Computational Chemistry and Physics Vol. 11, edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Netherlands, 2010), pp. 299-356.
80. W. Kutzelnigg, Int. J. Quantum Chem. 109, 3858 (2009). 10.1002/qua.22384
81. S. Kehrein, The Flow Equation Approach to Many-Particle Systems (Springer, Berlin Heidelberg, 2006).
82. B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980). 10.1016/0301-0104(80)80045-0
83. D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012). 10.1063/1.4766361
84. 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
85. R. J. Bartlett, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989). 10.1016/S0009-2614(89)87372-5
86. A. G. Taube and R. J. Bartlett, Int. J. Quantum Chem. 106, 3393 (2006). 10.1002/qua.21198
87. T. D. Crawford and H. F. Schaefer, Rev. Comput. Chem. 14, 33 (2000). 10.1002/9780470125915.ch2
88. Forte, a suite of quantum chemistry methods for strongly correlated electrons. For the current version, 2015, see https://github.com/evangelistalab/forte.
89. 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, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, 556 (2012). 10.1002/wcms.93
90. 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.; Smith, D. G. For the current version, 2015, see https://github.com/jturney/ambit.
91. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014
92. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988). 10.1016/0009-2614(88)87412-8
93. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
94. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
95. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997). 10.1016/S0009-2614(97)01144-5
96. F. A. Evangelista, M. Hanauer, A. Köhn, and J. Gauss, J. Chem. Phys. 136, 204108 (2012). 10.1063/1.4718704
97. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
98. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, 242 (2012). 10.1002/wcms.82
99. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, W. Györffy, D. Kats, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, and M. Wang, molpro, version 2015.1, a package of ab initio programs, 2015, see http://www.molpro.net.
100. 2.
101. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 130, 124102 (2009). 10.1063/1.3086932
102. H. Larsen, J. Olsen, P. Jørgensen, and O. Christiansen, J. Chem. Phys. 113, 6677 (2000). 10.1063/1.1311294
103. M. Hanauer and A. Köhn, J. Chem. Phys. 136, 204107 (2012). 10.1063/1.4718700
104. P. G. Wenthold, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998). 10.1021/ja9803355
105. H. Wenk, M. Winkler, and W. Sander, Angew. Chem., Int. Ed. 42, 502 (2003). 10.1002/anie.200390151
106. C. J. Cramer, J. J. Nash, and R. R. Squires, Chem. Phys. Lett. 277, 311 (1997). 10.1016/S0009-2614(97)00855-5
107. R. Lindh, A. Bernhardsson, and M. Schütz, J. Phys. Chem. A 103, 9913 (1999). 10.1021/jp991919b
108. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. 114, 10638 (2001). 10.1063/1.1373433
109. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002). 10.1063/1.1498819
110. H. Li, S.-Y. Yu, M.-B. Huang, and Z.-X. Wang, Chem. Phys. Lett. 450, 12 (2007). 10.1016/j.cplett.2007.10.095
111. E. B. Wang, C. A. Parish, and H. Lischka, J. Chem. Phys. 129, 044306 (2008). 10.1063/1.2955744
112. X. Li and J. Paldus, J. Chem. Phys. 129, 174101 (2008). 10.1063/1.2999560
113. R. Schutski, C. A. Jiménez-Hoyos, and G. E. Scuseria, J. Chem. Phys. 140, 204101 (2014). 10.1063/1.4876490
114. L. Kong, Int. J. Quantum Chem. 110, 2603 (2010). 10.1002/qua.22401
115. A. Köhn, M. Hanauer, L. A. Mück, T.-C. Jagau, and J. Gauss, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 3, 176 (2013). 10.1002/wcms.1120
116. H. Hergert, S. K. Bogner, S. Binder, A. Calci, J. Langhammer, R. Roth, and A. Schwenk, Phys. Rev. C 87, 034307 (2013). 10.1103/PhysRevC.87.034307
117. H. Hergert, S. Binder, A. Calci, J. Langhammer, and R. Roth, Phys. Rev. Lett. 110, 242501 (2013). 10.1103/PhysRevLett.110.242501
118. W. Kutzelnigg, Chem. Phys. Lett. 64, 383 (1979). 10.1016/0009-2614(79)80537-0
119. D. Mukherjee and W. Kutzelnigg, J. Chem. Phys. 114, 2047 (2001). 10.1063/1.1337058
120. 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
121. L. M. J. Huntington, O. Demel, and M. Nooijen, J. Chem. Theory Comput. 12, 114 (2016). 10.1021/acs.jctc.5b00799