Intermolecular transfer integrals for organic molecular materials: Can basis set convergence be achieved?

Chemical Physics Letters

Volumn 390, Issue 1-3, 2004, Pages 110-115

  Huang, Jingsong ^a   Kertesz, Miklos ^a  

^a GEORGETOWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ORGANIC COMPOUND;

AB INITIO CALCULATION; ARTICLE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR PHYSICS; STATISTICAL ANALYSIS;

EID: 2342567054     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.03.141     Document Type: Article

References (35)

1. Pope M., Swenberg C.E. Electronic Processes in Organic Crystals and Polymers. 1999;Oxford University Press, New York
2. See, e.g., Bao Z.N., Bulovic V., Holmes A.B. MRS Bull. 27:2002;441
3. Itkis M.E., Chi X., Cordes A.W., Haddon R.C. Science. 296:2002;1443
4. Chi X., Itkis M.E., Reed R.W., Oakley R.T., Cordes A.W., Haddon R.C. J. Phys. Chem. B. 106:2002;8278
5. Seo D.K., Hoffmann R. Theor. Chem. Acc. 102:1999;23
6. Cheng Y.C., Silbey R.J., da Silva D.A., Calbert J.P., Cornil J., Brédas J.L. J. Chem. Phys. 118:2003;3764
7. Haddon R.C., Siegriest T., Fleming R.M., Bridenbaugh P.M., Laudise R.A. J. Mater. Chem. 5:1995;1719
8. Kenkre V.M., Andersen J.D., Dunlap D.H., Duke C.B. Phys. Rev. Lett. 62:1989;1165
9. Conwell E.M., Choi H.Y., Jeyadev S. Synth. Met. 49:1992;359
10. Cornil J., Beljonne D., Calbert J.P., Brédas J.L. Adv. Mater. 13:2001;1053
11. Petelenz P., Mazur G. Pol. J. Chem. 76:2002;177
12. Lázár A., Surján P.R., Paulsson M., Stafström S. Int. J. Quantum Chem. 84:2001;216
13. Huang J., Kertesz M. J. Am. Chem. Soc. 125:2003;13334
14. Adamo C., Barone V. J. Chem. Phys. 108:1998;664
15. Dobson J.F., Wang J. Phys. Rev. B. 62:2000;10038
16. Anderssan Y., Langreth D.C., Lundqvist B.I. Phys. Rev. Lett. 76:1996;102
17. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13244
18. Frisch M.J., et al. GAUSSIAN 98, rev. A.11.4. 2002;Gaussian, Inc. Pittsburgh, PA
19. PQS version 2.3, Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, Arkansas
20. Kresse G., Furthmüller J. Phys. Rev. B. 54:1996;11169
21. Kresse G., Hafner J. Phys. Rev. B. 47:1993;R558
22. Vanderbilt D. Phys. Rev. B. 41:1990;7892
23. Kresse G., Hafner J. J. Phys.: Cond. Matter. 6:1994;8245
24. Blessing R.H., Coppens P. Solid State Commun. 15:1974;215
25. Zakrzewski V.G., Ortiz J.V., Nichols J.A., Heryadi D., Yeager D.L., Golab J.T. Int. J. Quantum Chem. 60:1996;29
26. Zakrzewski V.G., Ortiz J.V. Int. J. Quantum Chem. 53:1995;583
27. Slater J.C. Quantum Theory of Molecular and Solids. The Self-Consistent Field for Molecular and Solids. 4:1974;McGraw-Hill, New York
28. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200
29. Becke A.D. J. Chem. Phys. 98:1993;5648
30. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785
31. F. Jensen, in: Introduction to Computational Chemistry, Wiley, New York, 1999. Pople basis sets: pp. 158-160; Dunning-Huzinaga basis sets: pp. 160-161; Dunning's cc-pV*Z: pp. 162-164
32. Shitzkovsky S., Weger M., Gutfreund H. J. Phys. (France). 39:1978;711. and the references therein
33. Kazmaier P.M., Hoffmann R. J. Am. Chem. Soc. 116:1994;9684
34. Ishibashi S., Kohyama M. Phys. Rev. B. 62:2000;7839
35. de Wijs G.A., Mattheus C.C., de Groot R.A., Palstra T.T.M. Synth. Met. 139:2003;109