Comparative study of BSSE correction methods at DFT and MP2 levels of theory

Journal of Computational Chemistry

Volumn 19, Issue 6, 1998, Pages 575-584

  Paizs, Béla ^a,b   Suhai, Sándor ^a  

^a GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^b CTRL RES INSTITUTE FOR CHEMISTRY   (Hungary)

Author keywords

Boys Bernardi scheme; Chemical Hamiltonian approach; Hydrogen bond

Indexed keywords

EID: 0000410149     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19980430)19:6<575::AID-JCC1>3.0.CO;2-O     Document Type: Review

References (53)

1. (a) T. Ziegler, Chem. Rev., 91, 651 (1991);
2. (b) J. K. Labanowski and J. Andzelm, Eds., Density Functional Methods in Chemistry, Springer, New York, 1991;
3. (c) B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993);
4. (d) N. C. Handy, C. W. Murray, and R. D. Amos, J. Phys. Chem., 97, 4392 (1993);
5. (e) J. Andzelm and E. Wimmer, J. Chem. Phys., 96, 1280 (1992);
6. (f) A. St-Amant and D. R. Salahub, Chem. Phys. Lett., 169, 387 (1990).
7. (a) L. Fan and T. Ziegler, J. Chem. Phys., 98, 8004 (1993);
8. (b) L. Fan and T. Ziegler, J. Am. Chem. Soc., 114, 10890 (1992);
9. (c) P. M. Kozlowski, G. Rauhut, and P. Pulay, J. Chem. Phys., 103, 5650 (1995).
10. B. G. Johnson, C. A. Gonzalez, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett., 221, 100 (1994).
11. (a) H. B. Jansen and P. Ross, Chem. Phys. Lett., 3, 140 (1969);
12. (b) S. B. Boys and F. Bernardi, Mol. Phys., 19, 553 (1970).
13. I. Mayer and P. R. Surján, Chem. Phys. Lett., 191, 497 (1992).
14. (a) J. H. van Lenthe, J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Duijneveldt, Adv. Chem. Phys., 69, 521 (1987);
15. (b) P. Hobza and R. Zahradnik, Chem. Rev., 88, 871 (1988).
16. (a) F. M. Tao and Y. K. Pan, J. Phys. Chem., 95, 3582 (1991);
17. (b) M. Gutowski, J. G. C. M. van Duijneveldt-van de Rijdt, J. H. van Lenthe, and F. B. van Duijneveldt, J. Chem. Phys., 98, 4728 (1993).
18. (a) I. Mayer, Int. J. Quantum Chem., 23, 341 (1983);
19. (b) I. Mayer, In Modelling of Structure and Properties of Molecules, Z. B. Maksic, Ed., Ellis Horwood, Chichester, UK, 1987, p. 145.
20. I. Mayer and Á. Vibók, Chem. Phys. Lett., 140, 558 (1987).
21. I. Mayer and P. R. Surján, Int. J. Quantum Chem., 36, 225 (1989).
22. I. Mayer, P. R. Surján, and Á. Vibók, Int. J. Quantum Chem. (Quantum Chem. Symp.), 23, 281 (1989).
23. P. Valiron, Á. Vibók, and I. Mayer, J. Comput. Chem., 14, 401 (1993).
24. M. Kieninger, S. Suhai, and I. Mayer, Chem. Phys. Lett., 230, 485 (1994).
25. I. Mayer, Á. Vibók, and P. Valiron, Chem. Phys. Lett., 224, 166 (1994).
26. B. Paizs and I. Mayer, Chem. Phys. Lett., 220, 97 (1994).
27. B. Paizs and I. Mayer, manuscript in preparation.
28. B. Paizs and S. Suhai, manuscript submitted for publication.
29. F. M. Tao and W. Klemperer, J. Chem. Phys., 99, 5976 (1993).
30. B. Paizs and S. Suhai, J. Comput. Chem., 18, 694 (1997).
31. F. Sim, A. St-Amant, I. Pápai, and D. R. Salahub, J. Am. Chem. Soc., 114, 4391 (1992).
32. K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett., 207, 208 (1993).
33. K. Kim and K. D. Jordan, J. Phys. Chem., 98, 10089 (1994).
34. S. Kristyán and P. Pulay, Chem. Phys. Lett., 229, 175 (1994).
35. J. M. Pérez-Jordá and A. D. Becke, Chem. Phys. Lett., 233, 134 (1995).
36. J. E. Del Bene, W. B. Person, and K. Szczepaniak, J. Phys. Chem., 99, 10705 (1995).
37. E. Ruiz, D. R. Salahub, and A. Vela, J. Am. Chem. Soc., 117, 1141 (1995).
38. J. J. Novoa and C. Sosa, J. Phys. Chem., 99, 15837 (1995).
39. P. Hobza, J. Šponer, and T. Reschel, J. Comput. Chem., 16, 1315 (1995).
40. S. Suhai, J. Phys. Chem., 99, 1172 (1995).
41. W.-G. Han and S. Suhai, J. Phys. Chem., 100, 3942 (1996).
42. S. Suhai, J. Phys. Chem., 100, 3950 (1996).
43. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Reploge, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN-92, Gaussian, Inc., Pittsburgh, PA, 1992.
44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Reploge, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN-94, Gaussian, Inc., Pittsburgh, PA, 1995.
45. HONDO-8, from MOTECC-91, contributed and documented by M. Dupuis and A. Farazdel, IBM Corporation Center for Scientific and Engineering Computations, Kingston, NY, 1991.
46. A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
47. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
48. A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
49. V. Barone, L. Orlandini, and C. Adamo, Chem. Phys. Lett., 231, 295 (1994).
50. O. N. Ventura, K. Irving, and Z. Latajka, Chem. Phys. Lett., 217, 436 (1994).
51. I. Mayer and L. Túri, J. Mol. Struct. (Theochem), 227, 43 (1991).
52. A. C. Legon, D. J. Millen, and H. M. North, Chem. Phys. Lett., 135, 303 (1987).
53. J. A. Odutola and T. R. Dyke, J. Chem. Phys., 72, 5062 (1980).