Second-order state-specific multireference MÃller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 325-337

  Mahapatra, Uttam Sinha ^a   Chattopadhyay, Sudip ^b   Chaudhuri, Rajat K ^c  

^a TAKI GOVERNMENT COLLEGE   (India)

^b INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

^c INDIAN INSTITUTE OF ASTROPHYSICS   (India)

Author keywords

barrier height; electron correlation; energy surface; excited state; ionized state; multireference perturbation theory; Rayleigh Schr dinger expansion; spectroscopic constants; state specific theory

Indexed keywords

BOND STRENGTH (CHEMICAL); BUTADIENE; COMPUTATION THEORY; ELECTRON CORRELATIONS; ELECTRONIC STATES; ETHYLENE; EXCITED STATES; HAMILTONIANS; ISOMERIZATION; NITROGEN COMPOUNDS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SURFACE REACTIONS; WAVE FUNCTIONS;

BARRIER HEIGHTS; ENERGY SURFACE; IONIZED STATE; PERTURBATION THEORY; RAYLEIGH; SPECTROSCOPIC CONSTANTS; STATE SPECIFIC THEORY;

PERTURBATION TECHNIQUES;

EID: 78650117184     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21624     Document Type: Article

References (104)

1. (a), MÃller, C., Plesset, M. S., Phys Rev 1934, 46, 618
2. (b), Lindgren, I., Morrison, J., Atomic Many-Body Theory, Springer: Heidelberg, 1982.
3. Malrieu, J. P., Heully, J. L., Zaitsevskii, A., Theor Chim Acta 1995, 90, 167.
4. (a), Roos, B. O., Andersson, K., Fülscher, M. P., Malmqvist, P.-Ã., Serrano-Andrés, L., Pierloot, K., Merchán, M., Adv Chem Phys 1996, 93, 219
5. (b), Roos, B. O., In Theory and Applications of Computational Chemistry: The First Forty Years;, Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter 25, p 725.
6. (a), Hirao, K., Ed. Recent Advances in Mulireference Methods; World Scientific: Singapore, 1999
7. (b), Nakano, H., Nakajima, T., Tsuneda, T., Hirao, K., In Theory and Applications of Computational Chemistry: The First Forty Years;, Dykstra, C. E., Frenking, G. K., Kim, S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter 20, p. 507.
8. (a), Brandow, B. H., Rev Mod Phys 1967, 39, 771
9. (b), Lindgren, I., Int J Quantum Chem 1978, S12, 33
10. (c), Hose, G., Kaldor, U., J Phys B 1981, 12, 3827.
11. (a), Hirao, K., Chem Phys Lett 1992, 190, 374
12. (b), Hirao, K., Chem Phys Lett 1992, 196, 397
13. (c), Hirao, K., Int J Quantum Chem 1992, 26, 517
14. (d), Hirao, K., Nakano, H., Hashimoto, T., Chem Phys Lett 1995, 235, 430
15. (e), Hashimoto, T., Nakano, H., Hirao, K., J Mol Struct (Theochem) 1998, 451, 25
16. (f), Choe, Y.-K., Nakao, Y., Hirao, H., J Chem Phys 2001, 115, 621
17. (g), Nakao, Y., Choe, Y.-K., Nakayama, K., Hirao, K., Mol Phys 2002, 100, 729.
18. Andersson, K., Malmqvist, P. Ã., Roos, B. O., Sadlej, A. J., Wolinski, K., J Chem Phys 1990, 94, 5483.
19. (a), HubaÄ, I., Mach, P., Wilson, S., Mol Phys 2002, 100, 859
20. (b), HubaÄ, I., Mach, P., Papp, P., Wilson, S., Mol Phys 2004, 102, 701.
21. (a), Papp, P., Mach, P., Pittner, J., HubaÄ, I., Wilson, S., Mol Phys 2006, 104, 2367
22. (b), Papp, P., Mach, P., HubaÄ, I., Wilson, S., Int J Quantum Chem 2007, 107, 2622
23. (c), Papp, P., Neogrády, P., Mach, P., Pittner, J., HubacÄ, I., Wilson, S., Mol Phys 2008, 57, 106
24. (d), HubaÄ, I., Wilson, S., In Progress in Theoretical Chemistry and Physics, Brillouin-Wigner Methods for Many-Body Systems, Maruani, J., Wilson, S.,; Eds., Springer, 2010; Vol. 21.
25. Angeli, C., Cimiraglia, R., Malrieu, J.-P., J Chem Phys 2002, 117, 9138.
26. (a), Rolik, Z., Szabados, Ã., Surján, P. R., J Chem Phys 2003, 119, 1922
27. (b), Surján, P. R., Rolik, Z., Szabados, Ã,., Köhalmi, D., Ann Phys (Leipzig) 2004, 13, 223.
28. (a), Evangelisti, S., Daudey, J. P., Malrieu, J.-P., Chem Phys 1983, 75, 91
29. (b), Cimiraglia, R., Persico, M., J Comput Chem 1987, 8, 39.
30. (a), Hoffmann, M. R., Chem Phys Lett 1992, 195, 127
31. (b), Jiang, W., Khait, Y. G., Hoffmann, M. R., J Phys Chem A 2009, 113, 4374.
32. Sheppard, M. G., Freed, K., J Chem Phys 1981, 75, 4507.
33. Van Dam, H. J. J., Van Lenthe, J. H., Ruttnik, P. J. A., Int J Quantum Chem 1999, 72, 549.
34. Rintelman, J. M., Adamovic, I., Varganov, S., Gordon, M. S., J Chem Phys 2005, 122, 044105.
35. Azizi, Z., Roos, B. O., Veryazova, V., Phys Chem Chem Phys 2006, 8, 2727.
36. Nakano, H., J Chem Phys 1993, 99, 7983.
37. (a), Mahapatra, U. S., Datta, B., Mukherjee, D., J Phys Chem 1999, 103, 1822
38. (b), Ghosh, P., Chattopadhyay, S., Jana, D., Mukherjee, D., Int J Mol Sci 2002, 3, 733.
39. Pahari, D., Chattopadhyay, S., Das, S., Mukherjee, D., Mahapatra, U. S., In Theory and Applications of Computational Chemistry: The First 40 Years;, Dytkstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; p 581.
40. (a), Mahapatra, U. S., Chattopadhyay, S., Chaudhuri, R. K., J Chem Phys 2008, 129, 024108
41. (b), Mahapatra, U. S., Chattopadhyay, S., Chaudhuri, R. K., J Chem Phys 2009, 13, 014101.
42. Evangelista, F. A., Simmonett, A. C., Schaefer, H. F. III, Mukherjee, D., Allen, W. D., Phys Chem Chem Phys 2009, 11, 4728.
43. Mahapatra, U. S., Chattopadhyay, S., Chaudhuri, R. K., J Chem Theory Comput 2010, 6, 6632.
44. Chaudhuri, R. K., Freed, K. F., Hose, G., Piecuch, P., Kowalski, K., Wloch, M., Chattopadhyay, S., Mukherjee, D., Rolik, Z., Szabados, A., Toth, G., Surjan, P. R., J Chem Phys 2005, 122, 134105.
45. Hoffmann, M. R., Datta, D., Das, S., Mukherjee, D., Szabados, Ã., Rolik, Z., Surján, P. R., J Chem Phys 2009, 131, 204104.
46. Mahapatra, U. S., Datta, B., Mukherjee, D., J Chem Phys 1999, 110, 6171.
47. Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S. J., Windus, T. L., Dupuis, M., Montgomery, J. A., J Comput Chem 1993, 14, 1347.
48. (a), Whitelegg, D., Wooley, R. G., J Mol Struct (Theochem) 1990, 209, 23
49. (b), Jensen, H. J. A., Jorgensen, P., Helgaker, T., J Chem Phys 1986, 85, 3917
50. (c), Kim, K., Shavitt, I., Del Bene, J. E., J Chem Phys 1992, 96, 7573.
51. Martin, J. M. L., Taylor, P. R., Mol Phys 1999, 96, 681.
52. Chaudhuri, R. K., Freed, K. F., Chattopadhyay, S., Mahapatra, U. S., J Chem Phys 2008, 128, 144304.
53. Biczysko, M., Poveda, L. A., Varandas, A. J. C., Chem Phys Lett 2006, 424, 46.
54. (a), Feller, D., J Comput Chem 1996, 17, 1571
55. (b), Schuchardt, K. L., Didier, B. T., Elsethagen, T., Sun, L., Gurumoorthi, Chase, V. J., Li, J., Windus, T. L., J Chem Inf Model 2007, 47, 1045.
56. Mach, P., MáÅik, J., Urban, J., HubaÄ, I., Mol Phys 1998, 94, 173.
57. (a), Raghavachari, K., Trucks, G. W., Pople, J. A., Head-Gordon, M., Chem Phys Lett 1989, 157, 479
58. (b), Bartlett, R. J., Watts, J. D., Kucharski, S. A., Noga, J., Chem Phys Lett 1990, 165, 513
59. (c), Scuseria, G. E., Lee, T. J., J Chem Phys 1990, 93, 5851
60. (d), Paldus, J., In Theory and Applications of Computational Chemistry: The First Forty Years;, Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds. Elsevier: Amsterdam, 2005; Chapter 7, pp 115-147.
61. (a), Piecuch, P., WÅoch, M., J Chem Phys 2005, 123, 224105
62. (b), Piecuch, P., WÅoch, M., Gour, J. R., Kinal, A., Chem Phys Lett 2006, 418, 467
63. (c), WÅoch, M., Gour, J. R., Piecuch, P., J Phys Chem A 2007, 111, 11359.
64. (a), Douglas, J. E., Rabinovitch, B. S., Looney, F. S., J Phys Chem 1955, 23, 315
65. (b), Rabinovitch, B. S., Michel, K. W., J Am Chem Soc 1959, 81, 5065
66. (c), Merer, A. J., Mulliken, R. S., Chem Rev 1969, 69, 639
67. (d), Benson, S. W., O'Neal, H. E., Kinetic Data on Gas Phase Unimolecular Reactions; NSRDS-NBS, Washington, D.C., 1970; p. 21
68. (e), Sension, R. J., Mayne, L., Hudson, B., J Am Chem Soc 1987, 109, 5036
69. (f), Wallace, R., Chem Phys Lett 1989, 159, 35.
70. Herzberg, G., Electronic Spectra of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966.
71. Chaudhuri, R. K., Mudholkar, A., Freed, K. F., Martin, C. H., Sun, H., J Chem Phys 1997, 106, 9252.
72. Cheung, L. M., Sundberg, K. R., Ruedenberg, K., J Am Chem Soc 1978, 100, 8024.
73. Filatov, M., Shaik, S., J Chem Phys 1999, 110, 116.
74. (a), Krylov, A. I., Sherrill, C. D., Byrd, E. F. C., Head-Gordon, M., J Chem Phys 1998, 109, 10669
75. (b), Krylov, A. I., J Chem Phys 2000, 113, 6052
76. (c), Shao, Y., Head-Gordon, M., Krylov, A. I., J Chem Phys 2003, 118, 4807.
77. (a), Witek, H. A., Nakano, H., Hirao, K., J Chem Phys 2003, 118, 8197
78. (b), Witek, H. A., Nakano, H., Hirao, K., J Comput Chem 2003, 24, 1390.
79. Pittner, J., Nachtigall, P., Äársky, P., MáÅik, J., HubaÄ, I., J Chem Phys 1999, 110, 10275.
80. (a), Ohmine. I., Morokuma, K., J Chem Phys 1981, 74, 564
81. (b), Orlandi, G., Zerbetto, F., Zgierski, M. Z., Chem Rev 1991, 91, 867
82. (c), Brink, M., Jonson, H., Ottosson, C.-H., J Phys Chem A 1998, 102, 6513
83. (d), Robinson, A. G., Winter, P. R., Zwier, T. S., J Chem Phys 2002, 116, 7918.
84. Gong, X., Xiao, H., Int J Quantum Chem 1998, 69, 659, and references therein.
85. (a), Aston, J. C., Szasz, C., Wooley, H. W., Brickwedde, F. G., J Chem Phys 1946, 14, 67
86. (a), Skaarup, S., Boggs, J. E., Skancke, P. N., Tetrahedron 1976, 32, 1179.
87. (a), Levchenko, S. V., Wang, T., Krylov, A. I., J Chem Phys 2005, 122, 224106
88. (b), Krylov, A. I., Acc Chem Res 2006, 39, 83.
89. Balková, A., Bartlett, R. J., J Chem Phys 1994, 101, 8972.
90. Levchenko, S. V., Krylov, A. I., J Chem Phys 2004, 120, 175.
91. Sancho-García, J. C., Pittner, J., Äársky, P., HubaÄ, I., J Chem Phys 2000, 112, 8785.
92. Sancho-Garcá, J. C., Moscardõ, F. J., Chem Phys 2003, 118, 1054.
93. Eckert-MaksiÄ, M., Vazdar, M., Barbatti, M., Lischka, H., MaksiÄ, Z. B., J Chem Phys 2006, 125, 064310.
94. Bhaskaran-Nair, K., Demel, O., Pittner, J., J Chem Phys 2008, 129, 184105.
95. Li, X., Paldus, J., J Chem Phys 2009, 131, 114103.
96. Demel, O., Shamasundar, K. R., Kong, L., Nooijen, M., J Phys Chem A 2008, 112, 11895.
97. (a), Li, X., Paldus, J., J Chem Phys 1997, 107, 6257
98. (b), Paldus, J., Li, X., In Correlation and Localization;, Surjan, P., Ed.; Springer: Berlin, 1999; p. 120.
99. (a), Whitman, D. W., Carpenter, B. K., J Am Chem Soc 1982, 104, 6473
100. (b), Carpenter, B. K., J Am Chem Soc 1983, 105, 1700.
101. Schmidt, M. W., Gordon, M. S., Annu Rev Phys Chem 1998, 49, 233.
102. Nakamura, K., Osamura, Y., Iwata, S., Chem Phys 1989, 136, 67.
103. (a), Piecuch, P., Kowalski, K., Pimienta, I. S. O., McGuire, M. J., Int Rev Phys Chem 2002, 21, 527
104. (b), Piecuch, P., WÅoch, M., Varandas, A. J. C., In Topics in the Theory of Chemical and Physical Systems;, Lahmar, S., Maruani, J., Wilson, S., Delgado-Barrio, G., Eds.; Progress in Theoretical Chemistry and Physics, Vol. 16; Springer: Dordrecht, The Netherlands, 2007; p 63.