Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation

Chemical Physics Letters

Volumn 399, Issue 1-3, 2004, Pages 226-229

  Carbonniere, Philippe ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC FREQUENCIES; COUPLED CLUSTER COMPUTATIONS; PERTURBATIVE TREATMENT; SEMIRIGID MOLECULES;

APPROXIMATION THEORY; COMPUTATIONAL METHODS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

PROBABILITY DENSITY FUNCTION;

ANALYTICAL ERROR; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; MODEL; VIBRATION;

EID: 10944226883     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.10.020     Document Type: Article

References (31)

1. J.M.L. Martin, and C. Van Alsenoy J. Phys. Chem. 100 1996 6973
2. S. Dressler, and W. Thiel Chem. Phys. Lett. 273 1997 71
3. M.O. Sinnokrot, and C.D. Sherill Chem. Phys. 115 2001 2439
4. J. Neugerbayer, and A.B. Hess J. Chem. Phys. 118 2003 7215
5. A. Miani, E. Canè, P. Palmieri, A. Trombetti, and N.C. Handy J. Chem. Phys. 112 2000 248
6. R. Burel, N.C. Handy, and S. Carter Spectrochim. Acta A 59 2003 1881
7. A.D. Boese, and J.M.L. Martin J. Phys. Chem. A 108 2004 3085
8. V. Barone J. Phys. Chem. A 108 2004 4146
9. V. Barone Chem. Phys. Lett. 383 2004 528
10. V. Barone, G. Festa, A. Grandi, N. Rega, and N. Sanna Chem. Phys. Lett. 388 2004 279
11. P. Carboniere, T. Lucca, C. Pouchan, V. Barone, J. Comput. Chem. (in press)
12. P.A.M. Dirac Proc. Cambridge Phil. Soc. 26 1930 376
13. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
14. A.D. Becke Phys. Rev. A 38 1988 3098
15. C. Lee, W. Yang, and R. Parr Phys. Rev. B 37 1988 785
16. J.P. Perdew Phys. Rev. B 33 1986 8822
17. A.D. Becke J. Chem. Phys. 98 1993 5648
18. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 6264
19. V. Barone, J. Chem. Phys. (in press)
20. J.F. Gaw, A. Willet, W.H. Green, and N.C. Handy J.M. Bowman Advances in Molecular Vibrations and Collision Dynamics 1990 JAI Press Greenwich, CT
21. J.M.L. Martin, T.L. Lee, P.R. Taylor, and J.P. Francois J. Chem. Phys. 102 1995 2589
22. M.D. Halls, and H.B. Schlegel J. Chem. Phys. 111 1999 8819
23. J.M. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
24. A.D. Becke J. Chem. Phys. 104 1996 1040
25. J.M.L. Martin, T.J. Lee, and P.R. Taylor J. Mol. Spectrosc. 160 1993 105
26. J.M.L. Martin, J.P. Francois, and R. Gijbels J. Mol. Spectrosc. 168 1994 363
27. G.De Oliveira, J.M.L. Martin, I.K.C. Silwal, and J.F. Liebman J. Comput. Chem. 13 2001 1297
28. J.M.L. Martin, P.R. Taylor, and T.J. Lee Chem. Phys. Lett. 275 1997 414
29. A.D. Boese, and J.M.L. Martin J. Phys. Chem. A 108 2004 3085
30. M.J. Frisch, et al., G03, rev. C.02, Gaussian Inc., 2004
31. V. Barone J. Chem. Phys. 2004