Compared performances of the molecular orbital and density functional theories for fragments of biomolecules

Journal of Molecular Structure: THEOCHEM

Volumn 390, Issue 1-3, 1997, Pages 11-21

  Berthier, G ^a,b   Cadioli, B ^c   Gallinella, E ^c   Aamouche, A ^d   Ghomi, M ^d,e  

^a ECOLE NORMALE SUPÉRIEURE   (France)

^b INST DE BIOLOGIE PHYSICO CHIMIQUE   (France)

^c UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^d INSTITUT CURIE   (France)

^e SORBONNE UNIVERSITÉ   (France)

Author keywords

MO DFT method; Nuclear acid fragment; Vibrational mode

Indexed keywords

EID: 0041438188     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04754-9     Document Type: Article

References (34)

1. M.J. Frisch et al., GAUSSIAN 92/DFT, Revision F.2, Gaussian, Inc., Pittsburgh, PA, 1992.
2. W. Kohn and L.J. Sham, Phys. Rev., A, 140 (1965) 1133.
3. R. Colle and O. Salvetti, Theor. Chim. Acta, 53 (1979) 55.
4. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
5. B. Cadioli, E. Gallinella, C. Coulombeau, H. Jobic and G. Berthier, J. Phys. Chem., 97 (1993) 7844.
6. C. Coulombeau and H. Jobic, J. Mol. Struct. (Theochem), 330 (1995) 127.
7. E. Gallinella, B. Cadioli, J.P. Flament and G. Berthier, J. Mol. Struct. (Theochem), 315 (1994) 137.
8. A. Aamouche, M. Ghomi, C. Coulombeau, H. Jobic, L. Grajcar, M.H. Baron, V. Baumruk, P.Y. Turpin, C. Henriet and G. Berthier, J. Phys. Chem., 100 (1996) 5224.
9. A.D. Becke, Phys. Rev., A, 38 (1988) 3098.
10. C. Lee, W. Yang and R.G. Parr, Phys. Rev., B, 37 (1988) 785.
11. J.P. Perdew, Phys. Rev., B, 33 (1986) 8822.
12. A.D. Becke, J. Chem. Phys., 98 (1993) 5648.
13. L. Fan and T. Ziegler, J. Chem. Phys., 96 (1992) 9005.
14. G.G. Engerholm, A.C. Luntz, W.D. Gwinn and D.O. Harris, J. Chem. Phys., 50 (1969) 2446.
15. J.A. Greenhouse and H.L. Strauss, J. Chem. Phys., 50 (1969) 124.
16. D. Cremer, Isr. J. Chem., 23 (1983) 72.
17. B. Lesyng and W. Saenger, Carbohydr. Res., 133 (1984) 187.
18. P. Herzyk and A. Rabczenko, J. Chem. Soc. Perkin Trans. II (1989) 209.
19. C. Tosi and W. Saenger, Chem. Phys. Lett., 90 (1982) 277.
20. W. Saenger, Principles of Nucleic Acid Structure, Springer, Berlin, 1984, pp. 21, 57, 58, 233, 238.
21. H.M. Sobell and S.C. Jain, J. Mol. Biol., 68 (1972) 21.
22. D. Cremer and J.A. Pople, J. Am. Chem. Soc., 97 (1975) 1354; D. Cremer, J. Phys. Chem., 94 (1990) 5502; D. Cremer, QCPE Program 288, Bloomington, Indiana University, 1975.
23. D. Cremer and J.A. Pople, J. Am. Chem. Soc., 97 (1975) 1354; D. Cremer, J. Phys. Chem., 94 (1990) 5502; D. Cremer, QCPE Program 288, Bloomington, Indiana University, 1975.
24. D. Cremer and J.A. Pople, J. Am. Chem. Soc., 97 (1975) 1354; D. Cremer, J. Phys. Chem., 94 (1990) 5502; D. Cremer, QCPE Program 288, Bloomington, Indiana University, 1975.
25. B. Lesyng, C. Marck and W. Guschlbauer, Int. J. Quantum Chem., 28 (1985) 517.
26. C.H. Eugster and K. Allner, Helv. Chim. Acta, 45 (1962) 1750.
27. W.W. Zajac, Jr., F. Sweet and R.K. Brown, Can. J. Chem., 46 (1968) 21.
28. L. Harsanyi, P. Császár, A. Császár and J.E. Boggs, Intern. J. Quantum Chem., 29 (1986) 799.
29. L. Grajcar, M.H. Baron, S. Becouarn, S. Czernecki, J.M. Valery and C. Reiss, Spectrochim. Acta, 50A (1994) 1015.
30. J.P. Perdew, Adv. Quantum Chem., 21 (1990) 113.
31. B.G. Johnson, C.A. Gonzales, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100.
32. T.A. Wesolowski and A. Warshel, J. Phys. Chem., 97 (1993) 8050; 98 (1994) 5183.
33. T.A. Wesolowski and A. Warshel, J. Phys. Chem., 97 (1993) 8050; 98 (1994) 5183.
34. A. Serrallach, R. Meyer and Hs. H. Günthard, J. Mol. Spectrosc., 52 (1974) 94.