Continuous surface charge polarizable continuum models of solvation. I. General formalism

Journal of Chemical Physics

Volumn 132, Issue 11, 2010, Pages

  Scalmani, Giovanni ^a   Frisch, Michael J ^a  

^a GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGED PARTICLES; CONTINUUM MECHANICS; DICHROISM; MAGNETIC PROPERTIES; MATHEMATICAL OPERATORS; PULSE CODE MODULATION; QUANTUM THEORY; SOLVATION; SOLVENTS;

ATOMIC COORDINATE; ATOMIC POSITIONS; CLASSICAL METHODS; COMPLEX PROPERTIES; CONTINUOUS SURFACE; CONTINUUM SOLVATION MODELS; DISCRETIZATIONS; EFFICIENT IMPLEMENTATION; FREQUENCY-DEPENDENT; INTEGRAL CODES; INTEGRAL OPERATORS; PCM MODEL; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICAL; RAMAN ACTIVITIES; RAMAN OPTICAL ACTIVITY; SECOND DERIVATIVES; SOLVATION MODELS; SOLVENT EFFECTS; VIBRATIONAL CIRCULAR DICHROISM; VIBRATIONAL FREQUENCIES;

MAGNETIC FIELD EFFECTS;

EID: 84962381218     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3359469     Document Type: Article

References (58)

1. J. Tomasi and M. Persico, Chem. Rev. 0009-2665 94, 2027 (1994). 10.1021/cr00031a013
2. C. Cramer and D. Truhlar, Chem. Rev. 0009-2665 99, 2161 (1999). 10.1021/cr960149m
3. M. Orozco and F. Luque, Chem. Rev. 0009-2665 100, 4187 (2000). 10.1021/cr990052a
4. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 0009-2665 105, 2999 (2005). 10.1021/cr9904009
5. C. Amovilli, V. Barone, R. Cammi, E. Cances, M. Cossi, B. Mennucci, C. Pomelli, and J. Tomasi, Adv. Quantum Chem. 0065-3276 32, 227 (1998). 10.1016/S0065-3276(08)60416-5
6. M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem. Phys. 0021-9606 117, 43 (2002). 10.1063/1.1480445
7. G. Scalmani, V. Barone, K. Kudin, C. Pomelli, G. Scuseria, and M. Frisch, Theor. Chem. Acc. 1432-881X 111, 90 (2004). 10.1007/s00214-003-0527-2
8. S. Mierts, E. Scrocco, and J. Tomasi, Chem. Phys. 0301-0104 55, 117 (1981). 10.1016/0301-0104(81)85090-2
9. E. Canc̀s, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 107, 3032 (1997). 10.1063/1.474659
10. E. Canc̀s and B. Mennucci, J. Math. Chem. 0259-9791 23, 309 (1998). 10.1023/A:1019133611148
11. B. Mennucci, E. Cances, and J. Tomasi, J. Phys. Chem. B 1089-5647 101, 10506 (1997). 10.1021/jp971959k
12. D. Chipman, J. Chem. Phys. 0021-9606 112, 5558 (2000). 10.1063/1.481133
13. D. Chipman, J. Chem. Phys. 0021-9606 124, 224111 (2006). 10.1063/1.2203068 (Pubitemid 43893843)
14. D. Chipman, J. Chem. Phys. 0021-9606 110, 8012 (1999). 10.1063/1.478729
15. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Chem. Phys. 0021-9606 114, 5691 (2001). 10.1063/1.1354187
16. A. V. Marenich, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B 1089-5647 113, 6378 (2009). 10.1021/jp810292n
17. A. V. Marenich, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B 1089-5647 113, 4538 (2009). 10.1021/jp809094y
18. I. Soteras, C. Curutchet, A. Bidon-Chanal, M. Orozco, and F. Luque, J. Mol. Struct.: THEOCHEM 0166-1280 727, 29 (2005). 10.1016/j.theochem.2005.02.029
19. I. Soteras, F. Forti, M. Orozco, and F. Javier Luque, J. Phys. Chem. B 1089-5647 113, 9330 (2009). 10.1021/jp903514u
20. A. Klamt and G. Schuurmann, J. Chem. Soc., Perkin Trans. 2 0300-9580 2, 799 (1993). 10.1039/p29930000799
21. V. Barone and M. Cossi, J. Phys. Chem. A 1089-5639 102, 1995 (1998). 10.1021/jp9716997
22. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Comput. Chem. 0192-8651 24, 669 (2003). 10.1002/jcc.10189
23. E. Stefanovich and T. Truong, Chem. Phys. Lett. 0009-2614 244, 65 (1995). 10.1016/0009-2614(95)00898-E
24. T. Truong and E. Stefanovich, Chem. Phys. Lett. 0009-2614 240, 253 (1995). 10.1016/0009-2614(95)00541-B
25. E. Canc̀s and B. Mennucci, J. Chem. Phys. 0021-9606 114, 4744 (2001). 10.1063/1.1349091
26. E. Canc̀s and B. Mennucci, J. Chem. Phys. 0021-9606 115, 6130 (2001). 10.1063/1.1401157
27. D. Chipman, J. Chem. Phys. 0021-9606 120, 5566 (2004). 10.1063/1.1648632
28. D. Chipman, Theor. Chem. Acc. 1432-881X 107, 80 (2002). 10.1007/s00214-001-0302-1 (Pubitemid 40835028)
29. J. Pascual-Ahuir and E. Silla, J. Comput. Chem. 0192-8651 11, 1047 (1990). 10.1002/jcc.540110907
30. E. Silla, I. Tunon, and J. Pascual-Ahuir, J. Comput. Chem. 0192-8651 12, 1077 (1991). 10.1002/jcc.540120905
31. J. Pascual-Ahuir, E. Silla, and I. Tunon, J. Comput. Chem. 0192-8651 15, 1127 (1994). 10.1002/jcc.540151009
32. H. Li and J. Jensen, J. Comput. Chem. 0192-8651 25, 1449 (2004). 10.1002/jcc.20072
33. P. Su and H. Li, J. Chem. Phys. 0021-9606 130, 074109 (2009). 10.1063/1.3077917
34. M. Caricato, G. Scalmani, and M. J. Frisch, in Continuum Solvation Models in Chemical Physics, edited by, B. Mennucci, and, R. Cammi, (Wiley, New York, 2007), Chap., pp. 64-81.
35. D. York and M. Karplus, J. Phys. Chem. A 1089-5639 103, 11060 (1999). 10.1021/jp992097l
36. J. Khandogin, B. A. Gregersen, W. Thiel, and D. M. York, J. Phys. Chem. B 1089-5647 109, 9799 (2005). 10.1021/jp044062d
37. B. A. Gregersen, J. Khandogin, W. Thiel, and D. M. York, J. Phys. Chem. B 1089-5647 109, 9810 (2005). 10.1021/jp044061l
38. A. W. Lange and J. M. Herbert, J. Phys. Chem. Lett. 1, 556 (2010). 10.1021/jz900282c
39. W. Hackbusch, Integral Equations-Theory and Numerical Treatment (Birkhäuser, Basel, 1995).
40. E. Cances, in Continuum Models in Chemical Physics, edited by, B. Mennucci, and, R. Cammi, (Wiley, New York, 2007), Chap., pp. 29-48.
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian Development Version Revision H.07, Gaussian Inc., Wallingford, CT, 2010.
42. P. Attard, J. Chem. Phys. 0021-9606 119, 1365 (2003). 10.1063/1.1580805
43. P. Attard, J. Chem. Phys. 0021-9606 127, 129901 (2007). 10.1063/1.2784121
44. M. Connolly, J. Appl. Crystallogr. 0021-8898 16, 548 (1983). 10.1107/S0021889883010985
45. M. Cossi, B. Mennucci, and R. Cammi, J. Comput. Chem. 0192-8651 17, 57 (1996). 10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-#
46. A. Rappe, C. Casewit, K. Colwell, W. Goddard, and W. Skiff, J. Am. Chem. Soc. 0002-7863 114, 10024 (1992). 10.1021/ja00051a040
47. M. Sanner, A. Olson, and J. Spehner, Biopolymers 0006-3525 38, 305 (1996). 10.1002/(SICI)1097-0282(199603)38:3<305::AID-BIP4>3.0.CO;2-Y
48. E. Purisima and S. Nilar, J. Comput. Chem. 0192-8651 16, 681 (1995). 10.1002/jcc.540160604
49. J. Cheeseman, G. Trucks, T. Keith, and M. Frisch, J. Chem. Phys. 0021-9606 104, 5497 (1996). 10.1063/1.471789
50. G. Tonachini and H. B. Schlegel, J. Chem. Phys. 0021-9606 87, 514 (1987). 10.1063/1.453598
51. L. Greengard and V. Rokhlin, J. Comput. Phys. 0021-9991 73, 325 (1987). 10.1016/0021-9991(87)90140-9
52. L. Greengard, The Rapid Evaluation of Potential Fields in Particle Systems (MIT Press, Cambridge, MA, 1988).
53. M. Strain, G. Scuseria, and M. Frisch, Science 0036-8075 271, 51 (1996). 10.1126/science.271.5245.51
54. W. Cornell, P. Cieplak, C. Bayly, I. Gould, K. Merz, D. Ferguson, D. Spellmeyer, T. Fox, J. Caldwell, and P. Kollman, J. Am. Chem. Soc. 0002-7863 117, 5179 (1995). 10.1021/ja00124a002
55. W. Cornell, P. Cieplak, C. Bayly, I. Gould, K. Merz, D. Ferguson, D. Spellmeyer, T. Fox, J. Caldwell, and P. Kollman, J. Am. Chem. Soc. 0002-7863 118, 2309 (1996). 10.1021/ja955032e
56. J. Ponder and D. Case, Adv. Protein Chem. 66, 27 (2003). 10.1016/S0065-3233(03)66002-X (Pubitemid 37392314)
57. A. Rappe and W. Goddard, J. Phys. Chem. 0022-3654 95, 3358 (1991). 10.1021/j100161a070
58. See supplementary material at http://dx.doi.org/10.1063/1.3359469 E-JCPSA6-132-027011 for the geometries used in the calculations reported in the paper.