Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian

Journal of Chemical Theory and Computation

Volumn 8, Issue 11, 2012, Pages 4270-4278

  Lipparini, Filippo ^a   Cappelli, Chiara ^a,c   Scalmani, Giovanni ^b   De Mitri, Nicola ^a   Barone, Vincenzo ^a  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b GAUSSIAN INC   (United States)

^c UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869073604     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct300635c     Document Type: Article

References (83)

1. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227-249
2. Gao, J.; Xia, X. Science 1992, 258, 631-635
3. Thompson, M. A. J. Phys. Chem. 1996, 100, 14492-14507
4. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700-733
5. Gao, J.; Freindorf, M. J. Phys. Chem. A 1997, 101, 3182-3188
6. Martín, M. E.; Sánchez, M. L.; del Valle, F. J. O.; Aguilar, M. A. J. Chem. Phys. 2000, 113, 6308-6315
7. Cui, Q.; Karplus, M. J. Chem. Phys. 2000, 112, 1133-1149
8. Cui, Q.; Karplus, M. J. Phys. Chem. B 2000, 104, 3721-3743
9. Curutchet, C.; Muñoz-Losa, A.; Monti, S.; Kongsted, J.; Scholes, G. D.; Mennucci, B. J. Chem. Theory Comput. 2009, 5, 1838-1848
10. Brancato, G.; Rega, N.; Barone, V. J. Chem. Phys. 2006, 124, 214505
11. Brancato, G.; Nola, A. D.; Barone, V.; Amadei, A. J. Chem. Phys. 2005, 122, 154109
12. Rega, N.; Brancato, G.; Barone, V. Chem. Phys. Lett. 2006, 422, 367-371
13. Brancato, G.; Barone, V.; Rega, N. Theor. Chem. Acc. 2007, 117, 1001-1015
14. Brancato, G.; Rega, N.; Barone, V. J. Chem. Phys. 2008, 128, 144501
15. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3093
16. Mennucci, B. J. Phys. Chem. Lett. 2010, 1, 1666-1674 and references therein
17. Vreven, T.; Mennucci, B.; da Silva, C.; Morokuma, K.; Tomasi, J. J. Chem. Phys. 2001, 115, 62-72
18. Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1998, 120, 5723-5732
19. Cui, Q. J. Chem. Phys. 2002, 117, 4720-4728
20. Pedone, A.; Biczysko, M.; Barone, V. ChemPhysChem 2010, 11, 1812-1832
21. Barone, V.; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G. Phys. Chem. Chem. Phys. 2010, 12, 10550-10561
22. Steindal, A. H.; Ruud, K.; Frediani, L.; Aidas, K.; Kongsted, J. J. Phys. Chem. B 2011, 115, 3027-3037
23. Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1997, 119, 12962-12967
24. Benzi, C.; Improta, R.; Scalmani, G.; Barone, V. J. Comput. Chem. 2002, 23, 341-350
25. Barone, V.; Biczysko, M.; Brancato, G. In Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods; Sabin, J. R.; Canuto, S., Eds.; Academic Press: New York, 2010; Advances in Quantum Chemistry, Vol. 59, pp 17-57.
26. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141-6156
27. Lipparini, F.; Barone, V. J. Chem. Theory Comput. 2011, 7, 3711-3724
28. Rappe, A.; Goddard, W. J. Phys. Chem. 1991, 95, 3358-3363
29. Chelli, R.; Ciabatti, S.; Cardini, G.; Righini, R.; Procacci, P. J. Chem. Phys. 1999, 111, 4218-4229
30. Llanta, E.; Ando, K.; Rey, R. J. Phys. Chem. B 2001, 105, 7783-7791
31. Llanta, E.; Rey, R. Chem. Phys. Lett. 2001, 340, 173-178
32. Olano, L. R.; Rick, S. W. J. Comput. Chem. 2005, 26, 699-707
33. Lee, A. J.; Rick, S. W. J. Chem. Phys. 2011, 134, 184507
34. York, D. M.; Yang, W. J. Chem. Phys. 1996, 104, 159-172
35. Chelli, R.; Procacci, P. J. Chem. Phys. 2002, 117, 9175-9189
36. Verstraelen, T.; Speybroeck, V. V.; Waroquier, M. J. Chem. Phys. 2009, 131, 044127
37. Chelli, R.; Pagliai, M.; Procacci, P.; Cardini, G.; Schettino, V. J. Chem. Phys. 2005, 122, 074504
38. Nishimoto, K.; Mataga, N. Z. Phys. Chem. (Frankfurt) 1957, 12, 335
39. Ohno, K. Theor. Chem. Acc. 1964, 2, 219-227
40. Louwen, J. N.; Vogt, E. T. C. J. Mol. Catal. A: Chem. 1998, 134, 63-77
41. Patel, S.; Brooks, C. J. Comput. Chem. 2004, 25, 1-15
42. Patel, S.; Mackerell, A.; Brooks, C. J. Comput. Chem. 2004, 25, 1504-1514
43. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396-9409
44. Bryce, R. A.; Vincent, M. A.; Malcolm, N. O. J.; Hillier, I. H.; Burton, N. A. J. Chem. Phys. 1998, 109, 3077-3085
45. Bryce, R. A.; Vincent, M. A.; Hillier, I. H. J. Phys. Chem. A 1999, 103, 4094-4100
46. Hillier, I. H. J. Mol. Struct.: THEOCHEM 1999, 463, 45-52
47. Arora, P.; Slipchenko, L. V.; Webb, S. P.; DeFusco, A.; Gordon, M. S. J. Phys. Chem. A 2010, 114, 6742-6750
48. Li, H.; Gordon, M. S. J. Chem. Phys. 2007, 126, 124112
49. Li, H. J. Chem. Phys. 2009, 131, 184103
50. Lipparini, F.; Cappelli, C.; Barone, V. J. Chem. Theory Comput. Just accepted, DOI: 10.1021/ct3005062.
51. Rick, S. W.; Berne, B. J. J. Am. Chem. Soc. 1996, 118, 672-679
52. Rick, S. W.; Stuart, S. J.; Bader, J. S.; Berne, B. J. J. Mol. Liq. 1995, 65-66, 31-40
53. Mortier, W. J.; Van Genechten, K.; Gasteiger, J. J. Am. Chem. Soc. 1985, 107, 829-835
54. Lipparini, F.; Scalmani, G.; Mennucci, B.; Cancès, E.; Caricato, M.; Frisch, M. J. J. Chem. Phys. 2010, 133, 014106
55. Lipparini, F.; Scalmani, G.; Mennucci, B.; Frisch, M. J. J. Chem. Theory Comput. 2011, 7, 610-617
56. Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799-805
57. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001
58. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681
59. Scalmani, G.; Barone, V.; Kudin, K.; Pomelli, C.; Scuseria, G.; Frisch, M. Theor. Chem. Acc. 2004, 111, 90-100
60. Frisch, M.; Head-Gordon, M.; Pople, J. J. Chem. Phys. 1990, 141, 189-196
61. Besley, N. A.; Metcalf, K. A. J. Chem. Phys. 2007, 126, 035101
62. Besley, N. A.; Bryan, J. A. J. Phys. Chem. C 2008, 112, 4308-4314
63. Jin, S.; Head, J. D. Surf. Sci. 1994, 318, 204-216
64. Calvin, M. D.; Head, J. D.; Jin, S. Surf. Sci. 1996, 345, 161-172
65. Head, J. D. Int. J. Quantum Chem. 1997, 65, 827-838
66. Ghysels, A.; Van Speybroeck, V.; Verstraelen, T.; Van Neck, D.; Waroquier, M. J. Chem. Theory Comput. 2008, 4, 614-625
67. Biancardi, A.; Cammi, R.; Cappelli, C.; Mennucci, B.; Tomasi, J. Theor. Chem. Acc. 2012, 131, 1-10
68. Vreven, T.; Byun, K. S.; Komaromi, I.; Dapprich, S.; Montgomery, J. A. J.; Morokuma, K.; Frisch, M. J. J. Chem. Theory Comput. 2006, 2, 815-826
69. Dapprich, S.; Komaromi, I.; Byun, K.; Morokuma, K.; Frisch, M. J. Mol. Struct.: THEOCHEM 1999, 461, 1-21
70. Rice, J. E.; Handy, N. C. J. Chem. Phys. 1991, 94, 4959-4971
71. Cammi, R.; Tomasi, J. Int. J. Quantum Chem. 1995, 56, 465-474
72. Cammi, R.; Cossi, M.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1996, 105, 10556-10564
73. Biczysko, M.; Bloino, J.; Brancato, G.; Cacelli, I.; Cappelli, C.; Ferretti, A.; Lami, A.; Monti, S.; Pedone, A.; Prampolini, G.; Puzzarini, C.; Santoro, F.; Trani, F.; Villani, G. Theor. Chem. Acc. 2012, 131, 1-19
74. Becke, A. J. Chem. Phys. 1993, 98, 5648-5652
75. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
76. Huntress, M. M.; Gozem, S.; Malley, K. R.; Jailaubekov, A. E.; Vasileiou, C.; Vengris, M.; Geiger, J. H.; Borhan, B.; Schapiro, I.; Larsen, D. S.; Olivucci, M. Photophysics of the Retinal Chromophore in a Rhodopsin Mimic. Submitted for publication.
77. Cornell, W.; Cieplak, P.; Bayly, C.; Gould, I.; Merz, K.; Ferguson, D.; Spellmeyer, D.; Fox, T.; Caldwell, J.; Kollman, P. J. Am. Chem. Soc. 1995, 117, 5179-5197
78. Cancès, E.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032-3041
79. Jordanides, X. J.; Lang, M. J.; Song, X.; Fleming, G. R. J. Phys. Chem. B 1999, 103, 7995-8005
80. Barone, V.; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, C.; Lipparini, F. Phys. Chem. Chem. Phys. 2012, 14, 12404-12422
81. Barone, V.; Cimino, P.; Stendardo, E. J. Chem. Theory Comput. 2008, 4, 751-764
82. Double- and triple-ζ basis sets of n07 family are available for download. Visit http://idea.sns.it (accessed June 5, 2012).
83. Cammi, R.; Cappelli, C.; Corni, S.; Tomasi, J. J. Phys. Chem. A 2000, 104, 9874-9879