Ground and excited state geometries via Mukherjee's multireference coupled-cluster method

Chemical Physics

Volumn 401, Issue , 2012, Pages 73-87

  Jagau, Thomas C ^a   Gauss, Jürgen ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Equilibrium geometries; Excitation energies; Excited states; Multireference coupled cluster

Indexed keywords

EID: 84861837447     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.10.016     Document Type: Article

References (120)

1. I. Shavitt, and R.J. Bartlett Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory 2009 Cambridge University Press Cambridge
2. R.J. Gdanitz, and R. Ahlrichs Chem. Phys. Lett. 143 1988 413
3. P.G. Szalay, and R.J. Bartlett Chem. Phys. Lett. 214 1993 481
4. B. Jeziorski, and H.J. Monkhorst Phys. Rev. A 24 1981 1668
5. S.A. Kucharski, and R.J. Bartlett J. Chem. Phys. 95 1991 8227
6. X. Li, and J. Paldus J. Chem. Phys. 119 2003 5320
7. D. Mukherjee, R.K. Moitra, and A. Mukhopadhyay Mol. Phys. 33 1977 955
8. I. Lindgren Int. J. Quantum Chem. S12 1978 33
9. U. Kaldor Theor. Chim. Acta 80 1991 427
10. J. Mášik, and I. Hubač Adv. Quantum Chem. 31 1998 75
11. U.S. Mahaptra, B. Datta, and D. Mukherjee Mol. Phys. 94 1998 157
12. M. Hanrath J. Chem. Phys. 123 2005 084102
13. U.S. Mahapatra, and S. Chattopadhyay J. Chem. Phys. 133 2010 074102
14. U.S. Mahapatra, B. Datta, and D. Mukherjee J. Chem. Phys. 110 1999 6171
15. D. Datta, and D. Mukherjee J. Chem. Phys. 134 2011 054122
16. F.A. Evangelista, W.D. Allen, and H.F. Schaefer III J. Chem. Phys. 125 2006 154113
17. S. Chattopadhyay, P. Ghosh, and U.S. Mahapatra J. Phys. B 37 2004 495
18. F.A. Evangelista, W.D. Allen, and H.F. Schaefer III J. Chem. Phys. 127 2007 024102
19. F.A. Evangelista, A.C. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss J. Chem. Phys. 128 2008 124104
20. X. Li, and J. Paldus J. Chem. Phys. 129 2008 174101
21. S. Das, D. Mukherjee, and M. Kállay J. Chem. Phys. 132 2010 074103
22. X. Li, and J. Paldus J. Chem. Phys. 133 2010 184106
23. E. Prochnow, F.A. Evangelista, H.F. Schaefer III, W.D. Allen, and J. Gauss J. Chem. Phys. 131 2009 064109
24. T.-C. Jagau, E. Prochnow, F.A. Evangelista, and J. Gauss J. Chem. Phys. 132 2010 144110
25. J.F. Stanton, and R.J. Bartlett J. Chem. Phys. 98 1993 7029
26. A.I. Krylov Chem. Phys. Lett. 338 2001 375
27. S.V. Levchenko, and A.I. Krylov J. Chem. Phys. 120 2004 175
28. P.U. Manohar, and A.I. Krylov J. Chem. Phys. 129 2008 194105
29. P.U. Manohar, L. Koziol, and A.I. Krylov J. Phys. Chem. A 113 2009 2591
30. CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, M.E. Harding, and P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O'Neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A.V. Mitin and C. van Wüllen. For the current version, see .
31. N.C. Handy, and H.F. Schaefer III J. Chem. Phys. 81 1984 5031
32. J.F. Stanton, and J. Gauss Theor. Chim. Acta 91 1995 267
33. H. Lischka, R. Shepard, I. Shavitt, R.M. Pitzer, M. Dallos, T. Müller, P.G. Szalay, F.B. Brown, R. Ahlrichs, H.J. Böhm, A. Chang, D.C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M.J.M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, M. Seth, E.A. Stahlberg, J.-G. Zhao, S. Yabushita, Z. Zhang, M. Barbatti, S. Matsika, M. Schuurmann, D.R. Yarkony, S.R. Brozell, E.V. Beck, J.-P. Blaudeau, COLUMBUS, An Ab Initio Electronic Structure Program, release 5.9.1, 2006.
34. R. Shepard, H. Lischka, P.G. Szalay, T. Kovar, and M. Ernzerhof J. Chem. Phys. 96 1991 2085
35. H. Lischka, R. Shepard, R.M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P.G. Szalay, M. Seth, G.S. Kedziora, S. Yabushita, and Z. Zhang Phys. Chem. Chem. Phys. 3 2001 664
36. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 103 1995 4572
37. A.C. Scheiner, and H.F. Schaefer III J. Chem. Phys. 87 1987 3539
38. M. Schütz, J. Hutter, and H.P. Lüthi J. Chem. Phys. 103 1995 7048
39. J.F. Stanton, and J. Gauss J. Chem. Phys. 104 1996 9859
40. M. Nooijen J. Phys. Chem. A 104 2000 4553
41. S.F. Mason J. Chem. Soc. 1959 1263
42. D.T. Livak, and K.K. Innes J. Mol. Spectr. 39 1971 115
43. R.E. Smalley, L. Wharton, D.H. Levy, and D.W. Chandler J. Chem. Phys. 68 1978 2487
44. V.A. Job, and K.K. Innes J. Mol. Spectr. 71 1978 299
45. M. Rubio, M. Merchán, E. Ortí, and B.O. Roos Chem. Phys. 179 1994 395
46. T. Hashimoto, H. Nakano, and K. Hirao J. Chem. Phys. 104 1996 6244
47. M. Schreiber, M.R. Silva-Junior, S.P.A. Sauer, and W. Thiel J. Chem. Phys. 128 2008 134110
48. M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer, and W. Thiel J. Chem. Phys. 133 2010 174318
49. B. Hajgató, D. Szieberth, P. Geerlings, F. De Proft, and M.S. Deleuze J. Chem. Phys. 131 2009 224321
50. W. Siebrand J. Chem. Phys. 47 1967 2411
51. M.Z. Zgierski, and F. Zerbetto J. Chem. Phys. 99 1993 3721
52. F. Negri, and M.Z. Zgierski J. Chem. Phys. 100 1994 2571
53. O. Christiansen, and P. Jørgensen J. Am. Chem. Soc. 120 1998 3423
54. B.O. Roos, P.-Å. Malmqvist, V. Molina, L. Serrano-Andrés, and M. Merchán J. Chem. Phys. 116 2002 7526
55. R. Burcl, R.D. Amos, and N.C. Handy Chem. Phys. Lett. 355 2002 8
56. P. Celani, and H.J. Werner J. Chem. Phys. 119 2003 5044
57. Y.J. Bomble, K.W. Sattelmeyer, J.F. Stanton, and J. Gauss J. Chem. Phys. 121 2004 5236
58. N. Gavrilov, S. Salzmann, and C.M. Marian Chem. Phys. 349 2008 269
59. L. Serrano-Andrés, M. Merchán, M. Fülscher, and B.O. Roos Chem. Phys. Lett. 211 1993 125
60. O. Christiansen, J. Gauss, J.F. Stanton, and P. Jørgensen J. Chem. Phys. 111 1999 525
61. J. Wan, M. Ehara, M. Hada, and H. Nakatsuji J. Chem. Phys. 113 2000 5245
62. J. Wan, J. Meller, M. Hada, M. Ehara, and H. Nakatsuji J. Chem. Phys. 113 2000 7853
63. J. Wan, M. Hada, M. Ehara, and H. Nakatsuji J. Chem. Phys. 114 2001 842
64. J. Shen, and S. Li J. Chem. Phys. 131 2009 174101
65. T. Shiozaki, and H.-J. Werner J. Chem. Phys. 133 2010 141103
66. X. Li, and J. Paldus J. Phys. Chem. A 114 2010 8591
67. E.V. Gromov, A.B. Trofimov, N.M. Vitkovskaya, J. Schirmer, and H. Köppel J. Chem. Phys. 119 2003 737
68. E.V. Gromov, A.B. Trofimov, N.M. Vitkovskaya, H. Köppel, J. Schirmer, H.-D. Meyer, and L. Cederbaum J. Chem. Phys. 121 2004 4585
69. D. Demoulin Chem. Phys. 11 1975 329
70. S.P. So, R.W. Wetmore, and H.F. Schaefer III J. Chem. Phys. 73 1980 5706
71. M. Perić, R.J. Buenker, and S.D. Peyerimhoff Mol. Phys. 53 1984 1177
72. H. Lischka, and A. Karpfen Chem. Phys. 102 1986 77
73. G. Vacek, J.R. Thomas, B.J. DeLeeuw, Y. Yamaguchi, and H.F. Schaefer III J. Chem. Phys. 98 1993 4766
74. Y. Yamaguchi, G. Vacek, and H.F. Schaefer III Theor. Chim. Acta 86 1993 97
75. J.F. Stanton, C.-M. Huang, and P.G. Szalay J. Chem. Phys. 101 1994 356
76. C.D. Sherrill, G. Vacek, Y. Yamaguchi, H.F. Schaefer III, J.F. Stanton, and J. Gauss J. Chem. Phys. 104 1996 8507
77. Q. Cui, K. Morokuma, and J.F. Stanton Chem. Phys. Lett. 263 1996 46
78. K. Malsch, R. Rebentisch, P. Swiderek, and G. Hohlneicher Theor. Chem. Acc. 100 1998 171
79. C.D. Sherill, E.F.C. Byrd, and M. Head-Gordon J. Chem. Phys. 113 2000 1447
80. E. Ventura, M. Dallos, and H. Lischka J. Chem. Phys. 118 2003 1702
81. M. Heckert, M. Kállay, D.P. Tew, W. Klopper, and J. Gauss J. Chem. Phys. 125 2006 044108
82. G.W. King, and C.K. Ingold Nature 169 1952 1101
83. J.H. Davis, W.A. Goddard III, and L.B. Harding J. Am. Chem. Soc. 99 1977 2919
84. N. Chang, M. Shen, and C. Yu J. Chem. Phys. 106 1997 3237
85. J.F. Stanton, and J. Gauss J. Chem. Phys. 110 1999 1831
86. S. Zou, J.M. Bowman, and A. Brown J. Chem. Phys. 118 2003 10012
87. J.F. Stanton, and J. Gauss J. Chem. Phys. 101 1994 3001
88. C.E. Dykstra, and H.F. Schaefer III J. Am. Chem. Soc. 100 1978 1378
89. M.S. Platz R.A. Moss, M.S. Platz, M. Jones, Reactive Intermediate Chemistry 2004 Wiley New York 501
90. N.P. Gritsan, M.S. Platz, and W.T. Borden A.G. Kutateladze, Computational Methods in Photochemistry 2005 CRC Press Boca Raton, FL 235
91. D.R. Yarkony, H.F. Schaefer III, and S. Rothenberg J. Am. Chem. Soc. 96 1974 5974
92. S.J. Kim, T.P. Hamilton, and H.F. Schaefer III J. Am. Chem. Soc. 114 1992 5349
93. C. Richards Jr., C. Meredith, S.J. Kim, G.E. Quelch, and H.F. Schaefer III J. Chem. Phys. 100 1994 481
94. O. Castell, V.M. García, C. Bo, and R. Caballol J. Comp. Chem. 17 1996 42
95. B.A. Smith, and C.J. Cramer J. Am. Chem. Soc. 118 1996 5490
96. W.L. Karney, and W.T. Borden J. Am. Chem. Soc. 119 1997 1378
97. J.F. Arenas, J.I. Marcos, J.C. Otero, A. Sánchez-Gálvez, and J. Soto J. Chem. Phys. 111 1999 551
98. C.R. Kemnitz, G.B. Ellison, W.L. Karney, and W.T. Borden J. Am. Chem. Soc. 122 2000 1098
99. W.T.G. Johnson, M.B. Sullivan, and C.J. Cramer Int. J. Quantum Chem. 85 2001 492
100. C.-Y. Hou, H.-X. Zhang, and C.-C. Sun J. Phys. Chem. A 110 2006 10260
101. M. Winkler J. Chem. Phys. A 112 2008 8649
102. D.J. Thouless The Quantum Mechanics of Many-Body Systems 1961 Academic New York
103. M.J. Travers, D.C. Cowles, E.P. Clifford, and G.B. Ellison J. Am. Chem. Soc. 114 1992 8699
104. R.N. McDonald, and S.J. Davidson J. Am. Chem. Soc. 115 1993 10857
105. M.J. Travers, D.C. Cowles, E.P. Clifford, G.B. Ellison, and P.C. Engelking J. Chem. Phys. 111 1999 5349
106. M. Winkler, H.H. Wenk, and W. Sander R.A. Moss, M.S. Platz, M. Jones, Reactive Intermediate Chemistry 2004 Wiley New York 741
107. C. Wentrup J. Aust. Chem. 63 2010 979
108. M. Winkler, and W. Sander J. Aust. Chem. 63 2010 1013
109. R. Lindh, and M. Schütz Chem. Phys. Lett. 258 1996 409
110. C.J. Cramer, J.J. Nash, and R.R. Squires Chem. Phys. Lett. 277 1997 311
111. R. Lindh, A. Bernhardsson, and M. Schütz J. Phys. Chem. A 103 1999 9913
112. T.D. Crawford, E. Kraka, J.F. Stanton, and D. Cremer J. Chem. Phys. 114 2001 10638
113. C.E. Smith, T.D. Crawford, and D. Cremer J. Chem. Phys. 122 2005 174309
114. E.B. Wang, C.A. Parish, and H. Lischka J. Chem. Phys. 129 2008 044306
115. X. Li, and J. Paldus J. Chem. Phys. 132 2010 114103
116. C.J. Cramer, and S. Debbert Chem. Phys. Lett. 287 1998 320
117. S.L. Debbert, and C.J. Cramer Int. J. Mass. Spectr. 201 2000 1
118. X. Li, and J. Paldus J. Theor. Comp. Chem. 7 2008 805
119. F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III J. Chem. Phys. 132 2010 074107
120. P.G. Wenthold, R.R. Squires, and W.C. Lineberger J. Am. Chem. Soc. 120 1998 5279