Optimized structure and vibrational properties by error affected potential energy surfaces

Journal of Chemical Theory and Computation

Volumn 8, Issue 11, 2012, Pages 4204-4215

  Zen, Andrea ^a   Zhelyazov, Delyan ^b,c   Guidoni, Leonardo ^b  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b UNIVERSITY OF L'AQUILA   (Italy)

^c CWI   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869021494     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct300576n     Document Type: Article

References (91)

1. Hess, B. A.; Schaad, L. J.; Carsky, P.; Zahradnik, R. Chem. Rev. 1986, 86, 709-730
2. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513
3. Carter, S.; Culik, S. J.; Bowman, J. M. J. Chem. Phys. 1997, 107, 10458-10469
4. Koput, J.; Carter, S.; Handy, N. C. J. Chem. Phys. 2001, 115, 8345-8350
5. Cassam-Chenai, P.; Lievin, J. Int. J. Quantum Chem. 2003, 93, 245-264
6. Yagi, K.; Hirao, K.; Taketsugu, T.; Schmidt, M. W.; Gordon, M. S. J. Chem. Phys. 2004, 121, 1383-1389
7. Chaban, G. M.; Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1999, 111, 1823-1829
8. Wright, N. J.; Gerber, R. B. J. Chem. Phys. 2000, 112, 2598-2604
9. Wright, N. J.; Gerber, R. B.; Tozer, D. J. Chem. Phys. Lett. 2000, 324, 206-212
10. Gregurick, S. K.; Chaban, G. M.; Gerber, R. B. J. Phys. Chem. A 2002, 106, 8696-8707
11. Gerber, R. B.; Ratner, M. A. Adv. Chem. Phys. 1988, 70, 97-132
12. Bowman, J. M. Acc. Chem. Res. 1986, 19, 202-208
13. Matyus, E.; Czako, G.; Sutcliffe, B. T.; Csaszar, A. G. J. Chem. Phys. 2007, 127, 084102
14. Furtenbacher, T.; Czako, G.; Sutcliffe, B. T.; Csaszar, A. G.; Szalay, V. J. Mol. Struct. 2006, 780-81, 283-294
15. Czako, G.; Furtenbacher, T.; Csaszar, A. G.; Szalay, V. Mol. Phys. 2004, 102, 2411-2423
16. Krasnoshchekov, S. V.; Stepanov, N. F. Russ. J. Phys. Chem. A 2008, 82, 592-602
17. Barone, V. J. Chem. Phys. 2005, 122, 014108
18. Barone, V. J. Chem. Phys. 2004, 120, 3059-3065
19. Ruden, T. A.; Taylor, P. R.; Helgaker, T. J. Chem. Phys. 2003, 119, 1951-1960
20. Neugebauer, J.; Hess, B. A. J. Chem. Phys. 2003, 118, 7215-7225
21. Christiansen, O. J. Chem. Phys. 2003, 119, 5773-5781
22. Miani, A.; Cane, E.; Palmieri, P.; Trombetti, A.; Handy, N. C. J. Chem. Phys. 2000, 112, 248-259
23. Dressler, S.; Thiel, W. Chem. Phys. Lett. 1997, 273, 71-78
24. Allen, W. D.; Yamaguchi, Y.; Csaszar, A. G.; Clabo, D. A.; Remington, R. B.; Schaefer, H. F. Chem. Phys. 1990, 145, 427-466
25. Schneider, W.; Thiel, W. Chem. Phys. Lett. 1989, 157, 367-373
26. Clabo, D. A.; Allen, W. D.; Remington, R. B.; Yamaguchi, Y.; Schaefer, H. F. Chem. Phys. 1988, 123, 187-239
27. Bailleux, S.; Bogey, M.; Demuynck, C.; Destombes, J. L.; Liu, Y. Y.; Csaszar, A. G. J. Chem. Phys. 1997, 107, 8317-8326
28. Gaigeot, M.-P. Phys. Chem. Chem. Phys. 2010, 12, 3336-3359
29. Bovi, D.; Mezzetti, A.; Vuilleumier, R.; Gaigeot, M.-P.; Chazallon, B.; Spezia, R.; Guidoni, L. Phys. Chem. Chem. Phys. 2011, 13, 20954-20964
30. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science 2008, 321, 792-794
31. Austin, B. M.; Zubarev, D. Y.; Lester, W. A. J. Chem. Rev. 2012, 112, 263-288
32. Needs, R. J.; Towler, M. D.; Drummond, N. D.; Rios, P. L. J. Phys.: Condens. Matter 2010, 22, 023201
33. Assaraf, R.; Caffarel, M.; Khelif, A. J. Phys. A: Math. Theor. 2007, 40, 1181-1214
34. Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G. Rev. Mod. Phys. 2001, 73, 33-83
35. Jastrow, R. Phys. Rev. 1955, 98, 1479-1484
36. Casula, M.; Sorella, S. J. Chem. Phys. 2003, 119, 6500-6511
37. Bajdich, M.; Mitas, L.; Wagner, L. K.; Schmidt, K. E. Phys. Rev. B 2008, 77, 115112
38. Bajdich, M.; Mitas, L.; Drobny, G.; Wagner, L.; Schmidt, K. Phys. Rev. Lett. 2006, 96, 130201
39. Holzmann, M.; Ceperley, D. M.; Pierleoni, C.; Esler, K. Phys. Rev. E 2003, 68, 046707
40. Clark, B. K.; Morales, M. A.; McMinis, J.; Kim, J.; Scuseria, G. E. J. Chem. Phys. 2011, 135, 244105
41. Fracchia, F.; Filippi, C.; Amovilli, C. J. Chem. Theory Comput. 2012, 8, 1943-1951
42. Barborini, M.; Sorella, S.; Guidoni, L. J. Chem. Theory Comput. 2012, 8, 1260-1269
43. Filippi, C.; Buda, F.; Guidoni, L.; Sinicropi, A. J. Chem. Theory Comput. 2012, 8, 112-124
44. Kolorenc, J.; Mitas, L. Rep. Prog. Phys. 2011, 74, 026502
45. Maezono, R.; Drummond, N. D.; Ma, A.; Needs, R. J. Phys. Rev. B 2010, 82, 184108
46. Valsson, O.; Filippi, C. J. Chem. Theory Comput. 2010, 6, 1275-1292
47. Spanu, L.; Sorella, S.; Galli, G. Phys. Rev. Lett. 2009, 103, 196401
48. Zimmerman, P. M.; Toulouse, J.; Zhang, Z.; Musgrave, C. B.; Umrigar, C. J. J. Chem. Phys. 2009, 131, 124103
49. Sterpone, F.; Spanu, L.; Ferraro, L.; Sorella, S.; Guidoni, L. J. Chem. Theory Comput. 2008, 4, 1428-1434
50. Sorella, S.; Casula, M.; Rocca, D. J. Chem. Phys. 2007, 127, 014105
51. Schautz, F.; Filippi, C. J. Chem. Phys. 2004, 120, 10931-10941
52. Caffarel, M.; Rerat, M.; Pouchan, C. Phys. Rev. A 1993, 47, 3704-3717
53. Coccia, E.; Guidoni, L. J. Comput. Chem. 2012, 10.1002/jcc.23071
54. Chiesa, S.; Ceperley, D. M.; Zhang, S. Phys. Rev. Lett. 2005, 94, 036404
55. Wagner, L. K.; Grossman, J. C. Phys. Rev. Lett. 2010, 104, 210201
56. Sorella, S.; Capriotti, L. J. Chem. Phys. 2010, 133, 234111
57. Attaccalite, C.; Sorella, S. Phys. Rev. Lett. 2008, 100, 114501
58. Filippi, C.; Umrigar, C. J. Phys. Rev. B 2000, 61, R16291-R16294
59. Umrigar, C. J. Int. J. Quantum Chem. 1989, 217-230
60. Assaraf, R.; Caffarel, M. J. Chem. Phys. 2003, 119, 10536-10552
61. Casula, M.; Attaccalite, C.; Sorella, S. J. Chem. Phys. 2004, 121, 7110-7126
62. Eckart, C. Phys. Rev. 1935, 47, 552-558
63. Sayvetz, A. J. Chem. Phys. 1939, 7, 383
64. Wilson, E. B.; Howard, J. B. J. Chem. Phys. 1936, 4, 260-268
65. Wilson, E. B. J. Chem. Phys. 1936, 4, 313-316
66. Wilson, E. B. J. Chem. Phys. 1937, 5, 617-620
67. Darling, B.; Dennison, D. Phys. Rev. 1940, 57, 128-139
68. Watson, J. K. G. Mol. Phys. 1968, 15, 479-490
69. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra; Dover Publications: Mineola, NY, 1955; pp 1-76.
70. Hoy, A. R.; Mills, I. M.; Strey, G. Mol. Phys. 1972, 24, 1265-1290
71. Mills, I. M. In Molecular Spectroscopy: Modern Research; Rao, K. N.; Mathews, C. W., Eds.; Academic Press: New York, 1972; pp 115-140.
72. Herman, M.; Lievin, J.; Vander Auwera, J.; Campargue, A. Global and Accurate Vibration Hamiltonians From High Resolution Molecular Spectroscopy. Advances in Chemical Physics; Wiley-Interscience: New York, 1999; Vol. 108, pp 95-115.
73. Johnson, R. D.; Irikura, K. K.; Kacker, R. N.; Kessel, R. J. Chem. Theory Comput. 2010, 6, 2822-2828
74. Kunsch, H. R. Ann. Stat. 1989, 17, 1217-1241
75. Wolff, U. Comput. Phys. Commun. 2004, 156, 143-153
76. Flyvbjerg, H.; Petersen, H. G. J. Chem. Phys. 1989, 91, 461-466
77. Jaynes, E. T. In Probability Theory: The Logic of Science; Bretthorst, G. L., Ed.; Cambridge University: Cambridge, U. K., 2003.
78. Trail, J. R. Phys. Rev. E 2008, 77, 016703
79. Trail, J. R. Phys. Rev. E 2008, 77, 016704
80. Neese, F. J. Chem. Phys. 2005, 122, 034107
81. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627
82. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
83. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
84. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
85. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806
86. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
87. Sorella, S. TurboRVB Quantum Monte Carlo package. http://people.sissa.it/ sorella/web/index.html (accessed date 21 May 2012).
88. Burkatzki, M.; Filippi, C.; Dolg, M. J. Chem. Phys. 2007, 126, 234105
89. Benedict, W. S.; Gailar, N.; Plyler, E. K. J. Chem. Phys. 1956, 24, 1139-1165
90. Feller, D.; Peterson, K. A. J. Chem. Phys. 2009, 131, 154306
91. Kim, J. S.; Lee, J. Y.; Lee, S.; Mhin, B. J.; Kim, K. S. J. Chem. Phys. 1995, 102, 310-317