Accurate anharmonic vibrational frequencies for uracil: The performance of composite schemes and hybrid CC/DFT model

Journal of Chemical Theory and Computation

Volumn 7, Issue 11, 2011, Pages 3702-3710

  Puzzarini, Cristina ^a   Biczysko, Malgorzata ^b   Barone, Vincenzo ^c  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b CENTER FOR NANOTECHNOLOGY INNOVATION NEST   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80755176368     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200552m     Document Type: Article

References (85)

1. Barone, V. Computational Strategies for Spectroscopy, from Small Molecules to Nano Systems.; John Wiley & Sons, Inc.: Chichester, U. K., 2011.
2. Jensen, P.; Bunker, P. R. Computational Molecular Spectroscopy; John Wiley & Sons: Chichester, U. K., 2000.
3. Puzzarini, C.; Coriani, S.; Rizzo, A.; Gauss, J. Chem. Phys. Lett. 2005, 409, 118-123
4. Puzzarini, C.; Stanton, J. S.; Gauss, J. Int. Rev. Phys. Chem. 2010, 29, 273-367
5. Sattelmeyer, K. W.; Schaefer, H. F., III. J. Chem. Phys. 2002, 117, 7914-7416
6. Sharma, A. R.; Braams, B. J.; Carter, S.; Shepler, B. C.; Bowman, J. M. J. Chem. Phys. 2009, 130, 174301/1-9
7. Barone, V.; Bloino, J.; Biczysko, M. Phys. Chem. Chem. Phys. 2010, 12, 1092-1101
8. Nikow, M.; Wilhelm, M. J.; Dai, H.-L. J. Phys. Chem. A 2009, 113, 8857-8870
9. Cappelli, C.; Biczysko, M. In Computational Strategies for Spectroscopy, from Small Molecules to Nano Systems; Barone, V., Ed.; Wiley: Chichester, U. K., 2011; Chapter: Time Independent Approach to Vibrational Spectroscopies, pp 309-360.
10. Mills, I. M. In Molecular Spectroscopy: Modern Research; Rao, K. N.; Mathews, C. W., Eds.; Academic: New York, 1972.
11. Amos, R. D.; Handy, N. C.; Green, W. H.; Jayatilaka, D.; Willets, A.; Palmieri, P. J. Chem. Phys. 1991, 95, 8323-8336
12. Gaw, F.; Willetts, A.; Handy, N.; Green, W. In SPECTRO-A Program for Derivation of Spectroscopic Constants from Provided Quartic Force Fields and Cubic Dipole Fields; Bowman, J. M., Ed.; JAI Press: Greenwich, CT, 1991; Vol. 1B, pp 169-185.
13. Barone, V. J. Chem. Phys. 2005, 122, 014108/1-10
14. Barone, V. J. Chem. Phys. 2004, 120, 3059-3065
15. Martin, J. M. L.; Lee, T. J.; Taylor, P. R.; François, J.-P. J. Chem. Phys. 1995, 103, 2589-2591
16. Stanton, J. F.; Gauss, J. J. Chem. Phys. 1998, 108, 9218-9820
17. Tew, D. P.; Klopper, W.; Heckert, M.; Gauss, J. J. Phys. Chem. A 2007, 111, 11242-11248
18. Ruden, T. A.; Taylor, P. R.; Helgaker, T. J. Chem. Phys. 2003, 119, 1951-1960
19. Ruud, K.; Åstrand, P. O.; Taylor, P. R. J. Chem. Phys. 2000, 112, 2668-2683
20. Vázquez, J.; Stanton, J. F. Mol. Phys. 2006, 104, 377-388
21. Vázquez, J.; Stanton, J. F. Mol. Phys. 2007, 105, 101-109
22. Stanton, J. F.; Gauss, J. Int. Rev. Phys. Chem. 2000, 19, 61-95
23. Bloino, J.; Guido, C.; Lipparini, F.; Barone, V. Chem. Phys. Lett. 2010, 496, 157-161
24. Bowman, J. M. Science 2000, 290, 724-725
25. Bowman, J. M.; Carter, S.; Huang, X. Int. Rev. Phys. Chem. 2003, 22, 533-549
26. Carter, S.; Handy, N. J. Chem. Phys. 2000, 113, 987-993
27. Chaban, G.; Jung, J.; Gerber, R. J. Chem. Phys. 1999, 111, 1823-1829
28. Rauhut, G.; Hrenar, T. Chem. Phys. 2008, 346, 160-166
29. Christiansen, O. Phys. Chem. Chem. Phys. 2007, 9, 2942-2953
30. Norris, L. S.; Ratner, M. A.; Roitberg, A. E.; Gerber, R. B. J. Chem. Phys. 1996, 105, 11261-11268
31. Christiansen, O. J. Chem. Phys. 2003, 119, 5773-5781
32. Carter, S.; Sharma, A. R.; Bowman, J. M.; Rosmus, P.; Tarroni, R. J. Chem. Phys. 2009, 131, 224106-224121
33. Carbonniere, P.; Lucca, T.; Pouchan, C.; Rega, N.; Barone, V. J. Comput. Chem. 2005, 26, 384-388
34. Boese, A. D.; Martin, J. M. L. J. Phys. Chem. A 2004, 108, 3085-3096
35. Barone, V. J. Phys. Chem. A 2004, 108, 4146-4150
36. Barone, V. Chem. Phys. Lett. 2004, 383, 528-532
37. Puzzarini, C.; Biczysko, M.; Barone, V. J. Chem. Theory Comput. 2010, 6, 828-838
38. Neese, F.; Schwabe, T.; Grimme, S. J. Chem. Phys. 2007, 126, 124115/1-15
39. Biczysko, M.; Panek, P.; Scalmani, G.; Bloino, J.; Barone, V. J. Chem. Theory Comput. 2010, 6, 2115-2125
40. Kozuch, S.; Gruzman, D.; Martin, J. M. L. J. Phys. Chem. C 2010, 114, 20801-20808
41. Puzzarini, C.; Barone, V. J. Chem. Phys. 2008, 129, 084306/1-7
42. Puzzarini, C.; Barone, V. Phys. Chem. Chem. Phys. 2008, 10, 6991-6997
43. Begue, D.; Carbonniere, P.; Pouchan, C. J. Phys. Chem. A 2005, 109, 4611-4616
44. Begue, D.; Benidar, A.; Pouchan, C. Chem. Phys. Lett. 2006, 430, 215-220
45. Puzzarini, C.; Barone, V. Phys. Chem. Chem. Phys. 2011, 13, 7158-7166
46. Harsanyi, L.; Csaszar, P. Acta Chim. Hung. 1983, 113, 257-278
47. Lordand, R. C.; Thomas, G. J. Spectrochim. Acta A 1967, 23, 2551-2591
48. Aamouche, A.; Ghomi, C.; Coulombeau, M.; Jobic, H.; Grajcar, L.; Baron, M. H.; Baumruk, V.; Turpin, P. Y.; Henriet, C.; Berthier, G. J. Phys. Chem. 1996, 100, 5224-5227
49. Susi, H.; Ard, J. S. Spectrochim. Acta A 1971, 27, 1549-1582
50. Florian, J.; Hrouda, V. Spectrochim. Acta A 1993, 49, 921-938
51. Wojcik, M. J. J. Mol. Struct. 1990, 219, 305-310
52. Barnes, A. J.; Stuckey, M. A.; Le Gall, L. Spectrochim. Acta A 1984, 40, 419-431
53. Wojcik, M. J.; Rostkowska, H.; Szczepaniak, K.; Person, W. B. Spectrochim. Acta A 1989, 45, 499-502
54. Nowak, M. J. J. Mol. Struct. 1989, 193, 35-49
55. Graindourze, M.; Grootaers, T.; Smets, J.; Zeegers-Huyskens, T.; Maes, G. J. Mol. Struct. 1991, 243, 37-60
56. Ivanov, A. Y.; Plokhotnichenko, A. M.; Radchenko, E. D.; Sheina, G. G.; Blagoi, Y. P. J. Mol. Struct. 1995, 372, 91-100
57. Maltese, M.; Passerini, S.; Nunziante-Cesaro, S.; Dobos, S.; Harsanyi, L. J. Mol. Struct. 1984, 116, 49-65
58. Graindourze, M.; Smets, J.; Zeegers-Huyskens, T.; Maes, G. J. Mol. Struct. 1990, 222, 345-364
59. Szczesniak, M.; Nowak, M. J.; Rostkowska, H.; Szczepaniak, K.; Person, W. B.; Shugar, D. J. Am. Chem. Soc. 1983, 105, 5969-5976
60. Chin, S.; Scott, I.; Szczepaniak, K.; Person, W. B. J. Am. Chem. Soc. 1984, 106, 3415-3422
61. Barone, V.; Festa, G.; Grandi, A.; Rega, N.; Sanna, N. Chem. Phys. Lett. 2004, 388, 279-283
62. Ten, G. N.; Nechaev, V. V.; Krasnoshchekov, S. V. Optics Spectrosc. 2010, 37-44
63. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622
64. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483
65. Dunning, J., T. H. J. Chem. Phys. 1989, 90, 1007-1023
66. Kendall, A.; Dunning, T. H., Jr. ; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806
67. Woon, D. E.; Dunning, J., T. H. J. Chem. Phys. 1995, 103, 4572-4585
68. Stanton, J. F.; Gauss, J. Chem. Phys. Lett. 1997, 276, 70-77
69. Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. CFOUR, A quantum chemical program package, with contributions from Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D.; Metzroth, T.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Varner, M.;; Vázquez, J.; Watts, J. D.; Wang, F. and the integral packages MOLECULE (Almloef, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.;; Olsen, J.) and ECP routines by Mitin, A. V.;; van Wuellen, C. For the current version, see http://www.cfour.de (accessed August 7, 2011).
70. Becke, D. J. Chem. Phys. 1993, 98, 5648-5652
71. Double and triple-ζ basis sets of N07 family are available for download. See http://idea.sns.it (accessed June 30, 2011).
72. Barone, V.; Cimino, P.; Stendardo, E. J. Chem. Theory Comput. 2008, 4, 751-764
73. Barone, V.; Cimino, P. Chem. Phys. Lett. 2008, 454, 139-143
74. Barone, V.; Cimino, P. J. Chem. Theory Comput. 2009, 5, 192-199
75. Barone, V.; Biczysko, M.; Bloino, J.; Borkowska-Panek, M.; Carnimeo, I.; Panek, P. Int. J. Quantum Chem. 2011, [Online] DOI: 10.1002/qua.23224.
76. Carnimeo, I.; Biczysko, M.; Bloino, J.; Barone, V. Phys. Chem. Chem. Phys. 2011, 13, 16713-16727
77. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. R.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. R., Jr. ; Peralta, J. A.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision B.01.; Gaussian Inc.: Wallingford, CT, 2009.
78. Kuhler, K. M.; Truhlar, D. G.; Isaacson, A. D. J. Chem. Phys. 1996, 104, 4664-4671
79. Feller, D. A.; Sordo, J. A. J. Chem. Phys. 2000, 112, 5604-5610
80. Ruden, T. A.; Helgaker, T.; Jørgensen, P.; Olsen, J. J. Chem. Phys. 2004, 121, 5874-5884
81. Martin, J. M. L. Chem. Phys. Lett. 1998, 292, 411-420
82. Pawlowski, F.; Halkier, A.; Jørgensen, P.; Bak, K. L.; Helgaker, T.; Klopper, W. J. Chem. Phys. 2003, 118, 2539-2549
83. Bloino, J.; Biczysko, M.; Santoro, F.; Barone, V. J. Chem. Theory Comput. 2010, 6, 1256-1274
84. Thomas, J. R.; DeLeeuw, B. J.; Vacek, G.; Crawford, T. D.; Yamaguchi, Y.; Schaefer, H. F., III. J. Chem. Phys. 1993, 99, 403-412
85. Galabov, B.; Yamaguchi, Y.; Remington, R. B.; Schaefer, H. F., III. J. Phys. Chem. A 2002, 106, 819-832