Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model

Journal of Computational Chemistry

Volumn 24, Issue 6, 2003, Pages 669-681

  Cossi, Maurizio ^a   Rega, Nadia ^a   Scalmani, Giovanni ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

C PCM; Conductor like model; Solvation

Indexed keywords

ALGORITHMS; ELECTRONIC PROPERTIES; HARMONIC ANALYSIS; ITERATIVE METHODS; MOLECULAR DYNAMICS; SOLUTIONS;

POLARIZABLE CONTINUUM MODEL (PCM);

CONTINUUM MECHANICS;

EID: 84962349001     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10189     Document Type: Article

References (67)

1. Reichardt, C. Solvents and Solvent Effects in Organic Chemistry 2nd ed.; VCH: Weihein, 1990.
2. Rivail, J. L.; Rinaldi, D.; Ruiz-Lopez, M. F. In Liquid State Quantum Chemistry in Computational Chemistry: Review of Current Trends; Leszczynski, J., Ed.; World Scientific; Singapore, 1995; p 65.
3. Cramer, C. J.; Truhlar, D. G., In Solvent Effects and Chemical Reactivity; Tapia, O.; Bertrán, J., Ed.; Kluwer: Dordrecht, 1996; p 1.
4. Adamo, C.; Cossi, M.; Rega, N.; Barone, V., In Theoretical Biochemistry; Processes and Properties of Biological Systems; Erikson, L. A., Ed.; Elsevier Science: Amsterdam, 2001; p 467.
5. Tomasi, J.; Persico, M. Chem Rev 1994, 94, 2027.
6. Cramer, C. J.; Truhlar, D. G. Chem Rev 1999, 99, 2161.
7. (a) Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J Phys Chem A 2000, 104, 2178
8. (b) Dolney, D. M.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J Comp Chem 2000, 21, 340.
9. (a) Miertuš, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117
10. (b) Cammi, R.; Tomasi, J. J Comp Chem 1995, 16, 1449
11. (c) Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem Phys Lett 1996, 255, 327
12. (d) Amovilli, C.; Barone, V.; Cammi, R.; Cancès, E.; Cossi, M.; Mennucci, B.; Pomelli, C. S.; Tomasi, J. Adv Quantum Chem 1998, 32, 227.
13. (a) Klamt, A.; Schüürmann, G. J Chem Soc Perkin 2 Trans 1993, 799
14. (b) Klamt, A.; Jonas, V. J Chem Phys 1996, 105, 9972
15. (c) Baldridge, K.; Klamt, A. J Chem Phys 1997, 106, 66622
16. (d) Schüürmann, G. J Chem Phys 1998, 109, 9523
17. (e) Schäfer, A.; Klamt, A.; Sattel, D.; Lohrenz, J. C. W.; Eckert, F. Phys Chem Chem Phys 2000, 2, 2187.
18. (a) Truong, T. N.; Stefanovich, E. V. Chem Phys Lett 1995, 240, 253
19. (b) Truong, T. N.; Nguyen, U. N.; Stefanovich, E. V. Int J Quantum Chem 1996, 30, 403.
20. Barone, V.; Cossi, M. J Phys Chem A 1998, 102, 1995.
21. (a) Klamt, A. J Phys Chem A 1998, 102, 5057
22. (b) Klamt, A.; Eckert, F. Fluid Phase Equil 2000, 172, 43
23. (c) Klamt, A., In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, L., Eds.; Wiley: New York, 1998; p 604.
24. Pye, C. C.; Ziegler, T. Theor Chem Acc 1999, 101, 396.
25. (a) Cancès, E.; Mennucci, B.; Tomasi, J. J Chem Phys 1997, 107, 3032
26. (b) Mennucci, B.; Cancès, E.; Tomasi, J. J Phys Chem B 1997, 101, 10506
27. (c) Cossi, M.; Barone, V. J Chem Phys 1998, 109, 6246
28. (d) Mennucci, B.; Cammi, R.; Tomasi, J. J Chem Phys 1999, 110, 6858
29. (e) Cammi, R.; Mennucci, B. J Chem Phys 1999, 110, 9877
30. (f) Cossi, M.; Barone, V. J Chem Phys 2001, 115, 4708
31. (g) Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J Chem Phys 2001, 114, 5691.
32. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J Chem Phys. In press.
33. Cossi, M.; Mennucci, B.; Pitarch, J.; Tomasi, J. J Comput Chem 1998, 19, 833.
34. Chipman, D. M. J Chem Phys 2000, 112, 5558.
35. (a) Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51
36. (b) White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1996, 253, 268
37. (c) Svensson, M.; Humbel, S.; Froese, R. D. J.; Matsubara, T.; Sieber, S.; Morokuma, K. J Phys Chem 1996, 100, 19375.
38. (a) Reiss, H.; Frisch, H. L.; Lebowitz, J. L. J Chem Phys 1959, 31, 369
39. (b) Pierotti, R. A. Chem Rev 1976, 76, 717.
40. (a) Caillet, J.; Claverie, P.; Pullman, B. Acta Cryst 1978, B34, 3266
41. (b) Floris, F. M.; Tomasi, J. J Comp Chem 1989, 10, 616
42. (c) Floris, F. M.; Tomasi, J.; Pascual-Ahuir, J.-L. J Comp Chem 1991, 12, 784.
43. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Stratmann, R. E.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Iyengar, S.; Petersson, G. A.; Ehara, M.; Toyota, K.; Nakatsuji, H.; Adamo, C.; Jaramillo, J.; Cammi, R.; Pomelli, C.; Ochterski, J.; Ayala, P. Y.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 01, Development Version (Revision B.01); Gaussian, Inc.: Pittsburgh, PA, 2001.
44. Pascual-Ahuir, J.-L.; Silla, E.; Tuñon, I. J Comput Chem 1994, 15, 1127.
45. Cossi, M.; Mennucci, B.; Cammi, R. J Comput Chem 1996, 17, 57.
46. Scalmani, G.; Barone, V. In preparation.
47. McWeeny, R. Methods of Molecular Quantum Mechanics, 2nd ed.; Academic Press: London, 1992.
48. Runge, E.; Gross, E. K. U. Phys Rev Lett 1984, 52, 997.
49. Casida, M. K., In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995; p 155.
50. Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Phys Rev Lett 1996, 76, 1212.
51. (a) Bonaccorsi, R.; Cimiraglia, R.; Tomasi, J. J Comp Chem 1983, 4, 567
52. (b) Aguilar, M. A.; Olivares del Valle, F. J.; Tomasi, J. J Chem Phys 1993, 98, 7375
53. (c) Cammi, R.; Tomasi, J. Int J Quantum Chem: Quantum Chem Symp 1995, 29, 465
54. (d) Mennucci, B.; Cammi, R.; Tomasi, J. J Chem Phys 1998, 109, 2798.
55. Klamt, A. J Phys Chem 1996, 100, 3349.
56. Cossi, M.; Barone, V. J Chem Phys 2000, 112, 2427.
57. Wolinski, K.; Hilton, J. F.; Pulay, P. J Am Chem Soc 1990, 112, 8251.
58. Pomelli, C. S.; Tomasi, J.; Barone, V. Theor Chem Acc 2001, 105, 446.
59. Barrett, R.; Berry, M.; Chan, T. F.; Demmel, J.; Donate, J.; Dongarra, J.; Eijkhout, V.; Pozo, R.; Romine, C.; Van der Vorst, H. Templates for the Solution of Linear Systems: Building Blocks for Iterative Methods, 2nd ed.; SIAM: Philadelphia, 1994. (Also available online at www.netlib.org)
60. (a) York, D. M.; Lee, T.-S.; Yang, W. J Chem Phys 1996, 105, 2744
61. (b) York, D. M.; Lee, T.-S.; Yang, W. Chem Phys Lett 1996, 263, 297
62. (c) York, D. M.; Lee, T.-S.; Yang, W. J Am Chem Soc 1996, 118, 10940.
63. (a) Petersson, G. A.; Al-Laham, M. A. J Chem Phys 1991, 94, 6081
64. (b) Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris, J. J Chem Phys 1988, 89, 2193.
65. Adamo, C.; Barone, V. J Chem Phys 1999, 110, 6158.
66. Barone, V.; Cossi, M.; Tomasi, J. J Chem Phys 1997, 107, 3210.
67. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M. Jr; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J Am Chem Soc 1995, 117, 5179.