Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results

Journal of Molecular Structure: THEOCHEM

Volumn 458, Issue 1-2, 1998, Pages 11-17

  Swart, Marcel ^a   Van Duijnen, Piet Th ^a   Snijders, Jaap G ^a  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

Density functional theory; Molecular modeling; Polarizabilities

Indexed keywords

ORGANIC COMPOUND;

ACCURACY; ANISOTROPY; ARTICLE; COMPUTER ANALYSIS; FORCE; MOLECULAR MODEL;

EID: 0032506843     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00350-9     Document Type: Article

References (38)

1. Warshel A., Levitt M. J. Mol. Biol. 103:1976;227-249.
2. Gao J. J. Phys. Chem. 99:1995;16460.
3. Thompson M.A. J. Phys. Chem. 100:1996;14492-14507.
4. van Duijnen P.T., de Vries A.H. Int. J. Quant. Chem. 60:1966;1111-1132.
5. de Vries A.H., van Duijnen P.T., Juffer A.H., Rullmann J.A.C., Dijkman J.P., Merenga H., Thole B.T. J. Comp. Chem. 16:1995;37-55. and 1445-1446.
6. de Vries A.H., van Duijnen P.T., Zijlstra R.W.J., Swart M. J. Elec. Spectr. 86:1997;49-56.
7. de Vries A.H., van Duijnen P.T. Int. J. Quant. Chem. 57:1996;1067-1076.
8. F. Grozema, P.T. van Duijnen, J. Phys. Chem. A, in press.
9. Zijlstra R.W.J., van Duijnen P.T., de Vries A.H. Chem. Phys. 204:1996;439-446.
10. Cioslowski J., Sauer J., Hetzenegger J., Karcher T., Hierstetter T. J. Am. Chem. Soc. 115:1993;1353-1359.
11. Furlani T.R., Gao J. J. Org. Chem. 61:1996;5492-5497.
12. Stuart S.J., Berne B.J. J. Phys. Chem. 100:1996;11934-11943.
13. Bursulaya B.D., Zichi D.A., Kim H.J. J. Phys. Chem. 99:1995;10069-10074.
14. A.H. de Vries, Modelling condensed-phase systems. From quantum chemistry to molecular models. Ph.D. Thesis, 1995.
15. M. Dupuis, A. Farazdel, S.P. Karma, S.A. Maluendes, in: MOTECC-90, ESCOM, Leiden, 1990, pp. 277-342.
16. T.H. Dunning Jr, P.J. Hay, in: Methods of Electronic Structure Theory, 1977, pp. 1-27.
17. van Duijnen P.T., Swart M. J. Phys. Chem. A. 102:1998;2399-2407.
18. Werner H.-J., Meyer W. Mol. Phys. 31:1976;855-872.
19. Sadlej A.J. Theor. Chim. Acta. 81:1991;329.
20. Sadlej A.J. Theor. Chim. Acta. 81:1991;45.
21. Sadlej A.J., Urban M. J. Mol. Struct. (THEOCHEM). 80:1991;234.
22. Sadlej A.J. Theor. Chim. Acta. 79:1991;123.
23. van Gisbergen S.J.A., Snijders J.G., Baerends E.J. Chem. Phys. Lett. 259:1996;599.
24. van Gisbergen S.J.A., Snijders J.G., Baerends E.J. J. Chem. Phys. 103:1995;9347.
25. van Gisbergen S.J.A., Osinga V.P., Gritsenko O.V., van Leeuwen R., Snijders J.G., Baerends E.J. J. Chem. Phys. 105:1996;3142-3151.
26. ADF 2.3.3, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997.
27. C. Fonseca Guerra, O. Visser, J.G. Snijders, G. te Velde, E.J. Baerends, in: Methods and Techniques in Computational Chemistry: METECC-95, STEF, Cagliari, 1995, pp. 305-395.
28. Baerends E.J., Ellis D.E., Ros P. Chem. Phys. 2:1973;41.
29. te Velde G., Baerends E.J. J. Comp. Phys. 99:1992;84.
30. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.
31. Becke A.D. Phys. Rev. A38:1998;3098.
32. Perdew J.P. Phys. Rev. B33:1986;8822. Erratum: Phys. Rev. B 34 (1986) 7406.
33. van Leeuwen R., Baerends E.J. Phys. Rev. A49:1994;2421-2431.
34. Thole B.T. Chem. Phys. 59:1981;341-350.
35. C.J.F. Böttcher, P. Bordewijk, Theory of Electric Polarization, Elsevier, Amsterdam, 1978.
36. Applequist J., Carl J.R., Fung J.K. J. Am. Chem. Soc. 94:1972;2952.
37. J.J.P. Stewart, MOPAC 93.00 Manual, Fujitsu Ltd., Tokyo, 1993.
38. J.J.P. Stewart, MOPAC 93, Tokyo, Japan, 1993.