Toward chemical accuracy in the computation of NMR shieldings: The PBE0 model

Chemical Physics Letters

Volumn 298, Issue 1-3, 1998, Pages 113-119

  Adamo, Carlo ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001187303     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01201-9     Document Type: Article

References (36)

1. C. Adamo, A. di Matteo, V. Barone, Adv. Quantum Chem., in press.
2. Becke A.D. Phys. Rev. B. 38:1988;3098.
3. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
4. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 78:1997;1396. (E).
5. Becke A.D. J. Chem. Phys. 107:1997;8554.
6. Adamo C., Barone V. J. Chem. Phys. 108:1998;664.
7. van Voorhis T., Scuseria G.E. J. Chem. Phys. 109:1998;400.
8. K. Burke, J.P. Perdew, Y. Wang, in: J.F. Dobson, G. Vignale, M.P. Das (Eds.), Electronic Density Functional Theory: Recent Progress and New Derivations, Plenum Press, New York, 1997.
9. C. Adamo, V. Barone, J. Chem. Phys, in press.
10. Patton D.C., Porezag D.V., Pederson M.R. Phys. Rev. B. 55:1997;7454.
11. Becke A.D. J. Chem. Phys. 98:1993;1372.
12. Gunnarson O., Lundqvist B.I. Phys. Rev. B. 13:1976;4274.
13. Becke A.D. J. Chem. Phys. 98:1993;5648.
14. Becke A.D. J. Chem. Phys. 104:1996;1040.
15. M. Ernzerhof, Density functionals: theory and applications, in: D.P. Joubert (Ed.), Lecture Notes in Physics, vol. 500, Springer, Berlin, 1998.
16. Perdew J.P., Ernzerhof M. J. Chem. Phys. 105:1996;9982.
17. Adamo C., Barone V. Chem. Phys. Lett. 274:1997;242.
18. Adamo C., Barone V. J. Comput. Chem. 19:1998;418.
19. Schreckenbach G., Ziegler T. J. Chem. Phys. 99:1995;606.
20. Rauhut G., Puyear S., Wolinski K., Pulay P. J. Phys. Chem. 100:1996;6130.
21. Malkin V.G., Malkina O.L., Casida M.E., Salahub D.R. J. Chem. Phys. 116:1994;5898.
22. Cheeseman J.R., Trucks G.W., Keith T.A., Frisch M.J. J. Chem. Phys. 104:1996;5497.
23. Wolinski K., Hinton J.F., Pulay P. J. Am. Chem. Soc. 112:1990;8251.
24. Bühl M. Chem. Phys. Lett. 267:1997;251.
25. Gauss J., Stanton J.F. J. Chem. Phys. 104:1996;2574.
26. Kaupp M., Malkina O.L., Malkin V.G. J. Chem. Phys. 106:1997;9201.
27. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98 (Revision A.5), Gaussian, Pittsburgh, PA, 1998.
28. Pople J.A., Gill P.M.W., Johnson B.G. Chem. Phys. Lett. 199:1992;557.
29. Æ. Frisch, M.J. Frisch, GAUSSIAN 98 User's Reference, Gaussian, Pittsburgh, 1998, and references therein.
30. V. Barone, in: D.P. Chong (Ed.), Recent Advances in Density Functional Methods, Part 1, World Scientific Press, Singapore, 1996.
31. Andrea D., Häussermann U., Dolg M., Stoll H., Preuss H. Theor. Chim. Acta. 77:1990;123.
32. Solomon I.J., Keith J.N., Kacmarek A.J., Rancy J.K. J. Am. Chem. Soc. 90:1968;5408.
33. Schreckenbach G., Ziegler T. Int. J. Quantum Chem. 61:1997;899.
34. Figgis B.N., Kidd R.G., Nyholm R.S. Proc. Roy Soc. A. 269:1962;469.
35. I. Alkorta, J. Elguero, New. J. Chem. (1998) 381.
36. Jamenson C.J. Spec. Periodical Rep. Nucl. Magn. Res. 11:1982;1.