Different equation-of-motion coupled cluster methods with different reference functions: The formyl radical

Journal of Chemical Physics

Volumn 129, Issue 10, 2008, Pages

  Kuś, Tomasz ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EQUATIONS OF MOTION; EXCITED STATES; PARAMETER ESTIMATION; SPIN DYNAMICS;

HARMONIC VIBRATIONAL FREQUENCIES; STRUCTURAL PARAMETERS; UNRESTRICTED HARTREE-FOCK;

DIFFERENCE EQUATIONS;

EID: 51749116499     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2975205     Document Type: Article

References (122)

1. F. Coester, Nucl. Phys. 7, 421 (1958). 0029-5582
2. F. Coester and H. Kümmel, Nucl. Phys. 17, 477 (1960).
3. H. Kümmel, K. H. Lührmann, and J. Zabolitzky, Phys. Rep., Phys. Lett. 36, 1 (1978).
4. J. Čížek, J. Chem. Phys. 0021-9606 10.1063/1.1727484 45, 4256 (1966).
5. J. Čížek and J. Paldus, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560050402 5, 359 (1971).
6. R. J. Bartlett and G. D. Purvis III, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560140504 14, 561 (1978).
7. R. J. Bartlett and G. D. Purvis III, Phys. Scr. 0031-8949 10.1088/0031-8949/21/3-4/007 21, 255 (1980).
8. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 0161-3642 10.1002/qua.560140503 14, 545 (1978).
9. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.443164 76, 1910 (1982).
10. R. J. Bartlett, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.pc.32. 100181.002043 32, 359 (1981).
11. R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by, C. E. Dykstra, (Reidel, Dortrecht, 1983).
12. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(89)87395-6 157, 479 (1989).
13. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(90)87031-L 165, 513 (1990).
14. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 0021-9606 10.1063/1.459684 93, 5851 (1990).
15. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.449067 83, 4041 (1985).
16. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.452353 86, 7041 (1987).
17. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)80110-6 152, 382 (1988).
18. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.459002 93, 6104 (1990).
19. J. D. Watts and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 27, 51 (1993).
20. J. Noga, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.455843 90, 3399 (1989).
21. M. Musia, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 320, 542 (2000). 0021-9606
22. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(89)85202-9 164, 57 (1989).
23. D. Comeau and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)89023-B 207, 414 (1993).
24. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.464746 98, 7029 (1993).
25. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 0161-3642 10.1002/qua.560260826 18, 255 (1984).
26. H. J. Monkhorst, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 421 (1977).
27. H. Koch and P. Jørgensen, J. Chem. Phys. 0021-9606 10.1063/1.458814 93, 3333 (1990).
28. H. Nakatsuji, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(78)89113-1 59, 362 (1978).
29. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1378323 115, 643 (2001).
30. S. A. Kucharski, M. Woch, M. Musia, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1416173 115, 8263 (2001).
31. M. Kállay and P. R. Surjan, J. Chem. Phys. 0021-9606 10.1063/1.481925 113, 1359 (2000).
32. T. Kuś and S. A. Kucharski, Ann. Pol. Chem. Soc. 3, 461 (2004).
33. S. Hirata, J. Chem. Phys. 0021-9606 10.1063/1.1753556 121, 51 (2004).
34. M. Kállay and J. Gauss, J. Chem. Phys. 0021-9606 10.1063/1.1805494 121, 9257 (2004).
35. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)00772-7 326, 255 (2000).
36. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)01434-W 233, 81 (1995).
37. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00708-7 258, 581 (1996).
38. X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.474289 107, 6257 (1997).
39. X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.475425 108, 637 (1998).
40. J. Paldus and X. Li, Adv. Chem. Phys. 0065-2385 10.1002/9780470141694.ch1 110, 1 (1999).
41. X. Li and J. Paldus, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97) 01132-9 286, 145 (1998).
42. T. Kinoshita, O. Hino, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.2000251 123, 074106 (2005).
43. O. Hino, T. Kinoshita, G. K.-L. Chan, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.2180775 124, 114311 (2006).
44. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.477023 109, 4171 (1998).
45. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.477764 109, 10669 (1998).
46. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1286597 113, 3548 (2000).
47. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.481769 113, 18 (2000).
48. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1386794 115, 2966 (2001).
49. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.1465407 116, 7411 (2002).
50. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P. D. Fan, M. Lodriguito, M. J. McGuire, S. A. Kucharski, T. Kuś, and M. Musia, Theor. Chem. Acc. 1432-881X 10.1007/s00214-004-0567-2 112, 349 (2004).
51. P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.10.116 418, 467 (2006).
52. P. Piecuch and M. Woch, J. Chem. Phys. 0021-9606 10.1063/1.2137318 123, 224105 (2005).
53. A. I. Krylov, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.physchem. 59.032607.093602 59, 433 (2008).
54. A. I. Krylov, Acc. Chem. Res. 0001-4842 10.1021/ar0402006 39, 83 (2006).
55. A. I. Krylov, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)00287-1 338, 375 (2001).
56. J. S. Sears, C. D. Sherrill, and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1568735 118, 9084 (2003).
57. A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 0021-9606 10.1063/1.1445116 116, 3194 (2002).
58. S. V. Levchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1630018 120, 175 (2004).
59. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 123, 084107 (2005).
60. T. Wang and A. I. Krylov, Chem. Phys. Lett. 425, 196 (2006). 0009-2614
61. S. V. Levchenko, T. Wang, and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1877072 122, 224106 (2005).
62. A. -M. C. Cristian, Y. Shao, and A. I. Krylov, J. Phys. Chem. A 1089-5639 10.1021/jp049007j 108, 6581 (2004).
63. A. I. Krylov, J. Phys. Chem. A 1089-5639 10.1021/jp0528212 109, 10638 (2005).
64. L. Koziol, S. V. Levchenko, and A. I. Krylov, J. Phys. Chem. A 1089-5639 10.1021/jp055375r 110, 2746 (2006).
65. L. Koziol, M. Winkler, K. N. Houk, S. Venkataramani, W. Sander, and A. I. Krylov, J. Phys. Chem. A 111, 5071 (2007). 1089-5639
66. P. -O. Löwdin, Int. J. Quantum Chem., Quantum Chem. Symp. 16, 485 (1982).
67. P. -O. Löwdin, Adv. Quantum Chem. 17, 285 (1985). 0065-3276
68. M. Musia and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1584657 119, 1901 (2003).
69. M. Musia, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1527013 118, 1128 (2003).
70. P. A. Pieniazek, A. I. Krylov, and S. E. Bradforth, J. Chem. Phys. 0021-9606 10.1063/1.2749506 127, 044317 (2007).
71. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill, J. Chem. Phys. 0021-9606 10.1063/1.2795709 127, 164110 (2007).
72. M. Kamiya and S. Hirata, J. Chem. Phys. 0021-9606 10.1063/1.2244570 125, 074111 (2006).
73. M. Kamiya and S. Hirata, J. Chem. Phys. 0021-9606 10.1063/1.2715575 126, 134112 (2007).
74. S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.476094 108, 6790 (1998).
75. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.474922 107, 6812 (1997).
76. R. J. Bartlett and M. Musia, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.79.291 79, 291 (2007).
77. K. Hirao and H. Nakatsuji, J. Comput. Phys. 0021-9991 10.1016/0021-9991(82)90119-X 45, 246 (1982).
78. E. R. Davidson, J. Comput. Phys. 0021-9991 10.1016/0021-9991(75)90065-0 17, 87 (1975).
79. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.460915 95, 2623 (1991).
80. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560470103 47, 3 (1993).
81. ACES II, a program product of the Quantum Theory Project, University of Florida, J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balková, D. E. Bernhold, K. K. Baeck, P. Rozyczko, H. Sekino, C. Hober, and R. J. Bartlett.
82. K. K. Murray, T. M. Miller, D. G. Leopold, and W. C. Lineberger, J. Chem. Phys. 0021-9606 10.1063/1.450371 84, 2520 (1986).
83. E. Hirota, J. Mol. Struct. 0022-2860 10.1016/0022-2860(86)80295-2 146, 237 (1986).
84. G. Herzberg and D. A. Ramsay, Proc. R. Soc. London A233, 34 (1955). 0370-1662
85. G. E. Ewing, W. E. Thompson, and G. C. Pimentel, J. Chem. Phys. 0021-9606 10.1063/1.1730819 32, 927 (1960).
86. J. W. C. Johns, S. H. Priddle, and D. A. Ramsay, Discuss. Faraday Soc. 0014-7664 10.1039/df9633500090 35, 90 (1963).
87. D. E. Milligan and M. E. Jacox, J. Chem. Phys. 0021-9606 10.1063/1.1725669 41, 3032 (1964).
88. D. E. Milligan and M. E. Jacox, J. Chem. Phys. 0021-9606 10.1063/1.1671720 51, 277 (1969).
89. B. M. Stone, M. Noble, and E. K. C. Lee, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(85)85271-4 118, 83 (1985).
90. C. B. Dane, D. R. Lander, R. F. Curl, F. K. Tittel, Y. Guo, M. I. F. Ochsner, and C. B. Moore, J. Chem. Phys. 0021-9606 10.1063/1.454095 88, 2121 (1988).
91. J. M. Brown and D. A. Ramsay, Can. J. Phys. 53, 2232 (1975). 0008-4204
92. M. E. Jacox, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(78)80182-1 56, 43 (1978).
93. R. N. Dixon, Trans. Faraday Soc. 0014-7672 10.1039/tf9696503141 65, 3141 (1969).
94. P. J. H. Tjossem, P. M. Goodwin, and T. A. Cool, J. Chem. Phys. 0021-9606 10.1063/1.449944 84, 5334 (1986).
95. P. J. H. Tjossem, T. A. Cool, D. A. Webb, and E. R. Grant, J. Chem. Phys. 0021-9606 10.1063/1.454188 88, 617 (1988).
96. T. A. Cool and X. M. Song, J. Chem. Phys. 0021-9606 10.1063/1.462274 96, 8675 (1992).
97. T. A. Claxton, Trans. Faraday Soc. 67, 29 (1971). 0014-7672
98. P. Botschwina, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(74)80141-7 29, 98 (1974).
99. P. J. Bruna, R. J. Buenkner, and S. D. Peyerinhoff, J. Mol. Struct. 0022-2860 10.1016/0022-2860(76)85001-6 32, 217 (1976).
100. N. C. Baird and H. B. Kathpal, Can. J. Chem. 0008-4042 10.1139/v77-120 55, 863 (1977).
101. K. Tanaka and E. R. Davidson, J. Chem. Phys. 0021-9606 10.1063/1.437828 70, 2904 (1979).
102. G. F. Adams, G. D. Bent, G. D. Purvis, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.438824 71, 3697 (1979); G. F. Adams, G. D. Bent, R. J. Bartlett, and G. D. Purvis, in Potential Energy Surfaces and Dynamics Calculations, edited by, D. G. Truhlar, (Plenum, New York, 1981).
103. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.440380 73, 2304 (1980).
104. J. M. Bowman, J. S. Bittman, and L. B. Harding, J. Chem. Phys. 0021-9606 10.1063/1.451246 85, 911 (1986).
105. J. Cioslowski and J. V. Ortiz, J. Chem. Phys. 0021-9606 10.1063/1.462291 96, 8379 (1992).
106. J. S. Francisco, A. N. Goldstein, M. A. Robb, and I. H. Williams, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85361-D 191, 13 (1992).
107. J. S. Francisco, A. N. Goldstein, and I. H. Williams, J. Chem. Phys. 0021-9606 10.1063/1.454959 89, 3044 (1988).
108. H. Lorenzen-Schmidt, M. Perić, and S. D. Peyerimhoff, J. Chem. Phys. 0021-9606 10.1063/1.464647 98, 525 (1993); M. Perić and S. D. Peyerimhoff, J. Mol. Struct. 0022-2860 10.1016/0022-2860(93)80189-3 297, 347 (1993); M. Perić and S. D. Peyerimhoff, J. Chem. Phys. 0021-9606 10.1063/1.464035 98, 3587 (1993); M. Perić, C. M. Marian, and S. D. Peyerimhoff, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1994.1205 166, 406 (1994); M. Staikova, M. Perić, B. Engels, and S. D. Peyerimhoff, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1994.1206 166, 423 (1994).
109. M. Bittererova, H. Lischka, and S. Biskupic, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560550307 55, 261 (1995).
110. H. -J. Werner, C. Bauer, P. Rosmus, H. M. Keller, M. Stumpf, and R. Schinke, J. Chem. Phys. 0021-9606 10.1063/1.468588 102, 3593 (1995).
111. D. E. Woon, J. Chem. Phys. 0021-9606 10.1063/1.472857 105, 9921 (1996).
112. H. -M. Keller, H. Floethmann, A. J. Dobbyn, H. -J. Werner, C. Bauer, and P. Rosmus, J. Chem. Phys. 0021-9606 10.1063/1.472347 105, 4983 (1996).
113. Y. Yamaguchi, S. S. Wesolowski, and T. J. Van Huis, J. Chem. Phys. 0021-9606 10.1063/1.476315 108, 5281 (1998).
114. L. Serrano-Andŕs, N. Forsberg, and P. -A. Malmqvist, J. Chem. Phys. 0021-9606 10.1063/1.476138 108, 7202 (1998).
115. D. A. Dixon and D. Feller, J. Phys. Chem. A 1089-5639 10.1021/jp982655g 102, 8209 (1998).
116. T. van Mourik, T. H. Dunning, Jr., and K. A. Peterson, J. Phys. Chem. A 1089-5639 10.1021/jp9925583 104, 2287 (2000).
117. Y. Li and J. S. Francisco, J. Chem. Phys. 0021-9606 10.1063/1.1316011 113, 7963 (2000).
118. A. V. Marenich and J. E. Boggs, J. Phys. Chem. A 1089-5639 10.1021/jp0223298 107, 2343 (2003).
119. A. V. Marenich and J. E. Boggs, J. Phys. Chem. A 1089-5639 10.1021/jp031355i 108, 5431 (2004).
120. W. J. Hehre, L. Random, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
121. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
122. H. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 0021-9606 10.1063/1.1386415 115, 3015 (2001).