On the inclusion of triple and quadruple electron excitations into MRCISD for multiple states

Chemical Physics Letters

Volumn 493, Issue 1-3, 2010, Pages 1-10

  Khait, Yuriy G ^a   Jiang, Wanyi ^a   Hoffmann, Mark R ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY; PHYSICAL CHEMISTRY;

DAVIDSON; EFFECTIVE HAMILTONIAN; ELECTRON EXCITATIONS; ENERGY CORRECTION; HERMITIANS; MULTIPLE STATE; SINGLE STATE;

HAMILTONIANS;

EID: 77954217094     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.04.060     Document Type: Article

References (76)

1. C.J. Barden, and H.F. Schaefer III Pure Appl. Chem. 72 2000 1405
2. A. Landau, E. Eliav, and U. Kaldor R.F. Bishop, T. Brandes, K.A. Gerroth, N.R. Walet, Y. Xian, Recent Progress in Many Body Theories Advances in Quantum Many Body Theories vol. 6 2002 World Scientific Singapore 355
3. B.O. Roos, in C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, Theory and Applications of Computational Chemistry: The First Forty Years 2005 Elsevier New York 725
4. X. Li, and J. Paldus J. Chem. Phys. 124 2006 174101
5. R.J. Bartlett, and M. Musial Rev. Mod. Phys. 79 2007 291
6. F.A. Evangelista, A.C. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss J. Chem. Phys. 128 2008 124104
7. I. Shavitt Mol. Phys. 94 1998 3
8. C.D. Sherrill, and H.F. Schaefer III Adv. Quantum Chem. 34 1999 143
9. Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, and H. Nakatsuji J. Chem. Phys. 126 2007 164111
10. S. Knecht, H.J.A. Jensen, and T. Fleig J. Chem. Phys. 128 2008 014108
11. R.J. Bartlett, and G.D. Purvis Int. J. Quantum Chem. 14 1978 561
12. M. Nooijen, K.R. Shamasundar, and D. Mukherjee Mol. Phys. 103 2005 2277
13. W. Duch, and G.H.F. Diercksen J. Chem. Phys. 101 1994 3018
14. E.R. Davidson R. Daudel, B. Pullman, The World of Quantum Chemistry 1974 Reidel Dordrecht 17
15. S.R. Langhoff, and E.R. Davidson Int. J. Quantum Chem. 8 1974 61
16. L. Meissner Chem. Phys. Lett. 263 1996 351
17. E.R. Davidson, and D.W. Silver Chem. Phys. Lett. 52 1977 403
18. P.E.M. Siegbahn Chem. Phys. Lett. 55 1978 386
19. J.A. Pople, R. Seeger, and K. Raghavashari Int. J. Quantum Chem. Symp. 11 1977 149
20. L. Meissner Chem. Phys. Lett. 146 1988 205
21. X. Li, and J. Paldus J. Chem. Phys. 107 1998 6257
22. L. Meissner, and I. Grabowski Chem. Phys. Lett. 300 1999 53
23. L. Meissner, and M. Nooijen Chem. Phys. Lett. 316 2000 501
24. R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, and W. Kutzelnigg J. Chem. Phys. 62 1975 1235
25. W. Meyer J. Chem. Phys. 58 1973 1017
26. W. Kutzelnigg H.F. Schaefer III Methods of Electronic Structure Theory 1977 Plenum New York 129
27. S. Koch, and W. Kutzelnigg Theor. Chim. Acta 59 1981 387
28. R. Ahlrichs, P. Scharf, and C. Ehrhardt J. Chem. Phys. 82 1985 890
29. R. Ahlrichs, P. Scharf, and K. Jankowski Chem. Phys. 98 1985 381
30. D.P. Chong, and S.R. Langhoff J. Chem. Phys. 84 1986 5606
31. W.D. Laidig, and R.J. Bartlett Chem. Phys. Lett. 104 1984 424
32. R.J. Cave, and E.R. Davidson J. Chem. Phys. 89 1988 6796
33. M.R. Hoffmann, and J. Simons J. Chem. Phys. 90 1988 3671
34. R.J. Gdanitz, and R. Ahlrichs Chem. Phys. Lett. 143 1988 413
35. P.J.A. Ruttink, J.H. van Lenthe, R. Zwaans, and G.C. Groenenboom J. Chem. Phys. 94 1991 7212
36. C. Murray, S.C. Racine, and E.R. Davidson Int. J. Quantum Chem. 42 1992 273
37. P.G. Szalay, and R.J. Bartlett Chem. Phys. Lett. 214 1993 481
38. R. Fink, and V. Staemmler Theor. Chim. Acta 87 1993 129
39. J.P. Malrieu, J.P. Daudey, and R. Caballol J. Chem. Phys. 101 1994 8908
40. J.P. Meller, J.P. Malrieu, and J.L. Heully Chem. Phys. Lett. 244 1995 440
41. L. Füsti-Molnár, and P.G. Szalay J. Phys. Chem. 100 1996 6288
42. S. Chattopadhyay, D. Pahari, D. Mukherjee, and U.S. Mahapatra J. Chem. Phys. 120 2004 5968
43. S. Chattopadhyay, and U.S. Mahapatra J. Phys. Chem. A 108 2004 11664
44. P.J.A. Ruttink, J.H. van Lenthe, and P. Todorov Mol. Phys. 103 2005 2497
45. K. Tanaka, T. Sakai, and H. Terashima Theor. Chim. Acta 76 1989 213
46. T. Sakai, and K. Tanaka Theor. Chim. Acta 85 1993 451
47. K. Tanaka, T. Sakai, and Y. Mochuzuki K. Hirao, Recent Advances in Multireference Methods 1999 World Scientific Singapore 95
48. P.G. Szalay, and R.J. Bartlett J. Chem. Phys. 103 1995 3600
49. P. Szalay R.J. Bartlett, Recent Advances in Coupled-Cluster methods 1997 World Scientific Singapore 81
50. P.G. Szalay, T. Müller, and H. Lischka Phys. Chem. Chem. Phys. 2 2000 2067
51. J.T. Fermann, C.D. Sherrill, T.D. Crawford, and H.F. Schaefer III J. Chem. Phys. 100 1994 8132
52. C.D. Sherrill, and H.F. Schaefer III J. Phys. Chem. 100 1996 6069
53. H.-J. Werner, and P.J. Knowles J. Chem. Phys. 89 1988 5803
54. V. Sychrovský, and P. ársky Mol. Phys. 88 1996 1137
55. I. Shavitt Chem. Phys. Lett. 192 1992 135
56. V. Sychrovský, P. ársky, and H. Lischka Int. J. Quantum Chem. 76 2000 185
57. Y.G. Khait, J. Song, and M.R. Hoffmann Chem. Phys. Lett. 372 2003 674
58. P. Jørgensen, and T. Helgaker J. Chem. Phys. 89 1988 1560
59. T. Helgaker, and P. Jørgensen Theor. Chim. Acta 75 1989 111
60. J. Paldus, and M.J. Boyle Int. J. Quantum Chem. 22 1982 1281
61. Z. Gershgorn, and I. Shavitt Int. J. Quantum Chem. 2 1968 751
62. Y.G. Khait, and M.R. Hoffmann J. Chem. Phys. 108 1998 8317
63. M.R. Hoffmann, and Y.G. Khait Chem. Phys. Lett. 311 1999 372
64. W. Jiang, Ph.D. Dissertation, University of North Dakota, Grand Forks, ND, 2009.
65. B.A. Lippmann, and J. Schwinger Phys. Rev. 79 1950 469
66. P.-O. Löwdin Int. J. Quantum Chem. 55 1995 77
67. M.R. Hoffmann Chem. Phys. Lett. 195 1992 127
68. M.R. Hoffmann Chem. Phys. Lett. 210 1993 193
69. J. Finley, P.-. Malmqvist, B.O. Roos, and L. Serrano-Andrés Chem. Phys. Lett. 288 1998 299
70. H. Nakano J. Chem. Phys. 99 1993 7983
71. P.J. Knowles, and H.-J. Werner Theor. Chim. Acta 84 1992 95
72. J. Olsen, P. Jørgenson, H. Koch, A. Balkova, and R.J. Bartlett J. Chem. Phys. 104 1996 8007
73. M. Kállay, P.G. Szalay, and P.R. Surján J. Chem. Phys. 117 2002 980
74. C.W. Bauschlicher Jr., and P.R. Taylor J. Chem. Phys. 85 1986 6510
75. C.W. Bauschlicher Jr., and P.R. Taylor J. Chem. Phys. 86 1987 2844
76. M.L. Abrams, and C.D. Sherrill J. Chem. Phys. 121 2004 9211