Evaluation of the performance of non-local and hybrid density functional theory methods for pi-radical hyperfine structures

Molecular Physics

Volumn 91, Issue 5, 1997, Pages 827-834

  Eriksson, Leif A ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000128822     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797170932     Document Type: Article

References (32)

1. Johnson, B. G., Gill, P. M. W., and Pople, J. A., 1993. J. chem. Phys., 98:5612 Oliphant, N., and Bartlett, R. J., 1994, J. chem. Phys., 100, 6550; Neumann, R., and Handy, N. C., 1995, Chem. Phys. Lett., 246, 381
2. Bauschlicher, C. W., Jr. 1995. Chem. Phys. Lett., 246:40 Bauschlicher, C. W., Jr., and Partridge, H., 1995, Chem. Phys. Lett., 240, 533; Eriksson, L. A., Pettersson, L. G. M., Siegbahn, P. E. M., and Wahlgren, U., 1995, J. chem. Phys., 102, 872
3. Barone, V., Adamo, C., and Mele, F., 1996. Chem. Phys. Lett., 249:290 Martell, J. M., Goddard, J. D., and Eriksson, L. A., 1997, J. phys. Chem., A, 101, 1927
4. Malkin, V. G., Malkina, O. L., Eriksson, L. A., and Salahub, D. R., 1995. “ Theoretical and Computational Chemistry ”. In Modern Densi ty Functional Theory— A Tool for Chemistry, Edited by:Seminario, J. M., and Politzer, P., Vol. 2, Amsterdam:Elsevier.
5. Barone, V., 1995. Recent Advances in Density Functional Methods, Edited by:Chong, D. P., Vol. 1, Singapore:World Scientic.
6. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T. A., Peterson, G. A., Montgomery, J. A., Raghvachari, K., Al-Laham, M. A., Zakrevwski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., DeFrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C., and Pople, J. A., 1995. Gaussian 94, Pittsburgh, PA:Gaussian Inc.
7. St-Amant, A., and Salahub, D. R., 1990. Chem. Phys. Lett., 169:387 St-Amant, A., 1991, Ph.D. Thesis, Université de Montréal; Salahub, D. R., Fournier, R., Mlynarski, P., Papai, I., St-Amant, A., and Ushio, J., 1991, Density Functional Methods in Chemistry, edited by J. Labanovski and J. Andzelm (New York:Springer-Verlag); Daul, C., Goursot, A., and Salahub, D. R., 1993, Numerical Grid Methods and Their Application to Schrödinger's Equation, edited by C. Cerjan (Dordrecht:Kluwer)
8. Perdew, J. P., and Wang, Y., 1986. Phys. Rev. B, 33:8800
9. Perdew, J. P., 1986. Phys. Rev. B, 33:8822 34, 7406
10. Slater, J. C., 1974. Quantum Theory of Molecules and Solids, New York:McGraw-Hill.
11. Becke, A. D., 1988. Phys. Rev. A, 38:3098
12. Vosko, S. H., Wilk, L., and Nusair, M., 1980. Can. J. Phys., 58:1200
13. Lee, C., Yang, W., and Parr, R. G., 1988. Phys. Rev. B, 37:785
14. Becke, A. D., 1993. J. chem. Phys., 98:1372
15. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., and Fiolhas, C., 1992. Phys. Rev. B, 46:6671 48, 4978
16. Eriksson, L. A., Malkina, O. L., Malkin, V. G., and Salahub, D. R., 1994. J. chem. Phys., 100:5066 Eriksson, L. A., Wang, J., and Boyd, R. J., 1995, Chem. Phys. Lett., 235, 422; Eriksson, L. A., 1995, J. chem. Phys., 103, 1050; Eriksson, L. A., and Laaksonen, A., 1996, J. chem. Phys., 105, 8195
17. Gauld, J. W., Eriksson, L. A., and Radom, L., 1997. J. phys. Chem., in press; (b) Suter, H. U., Pless, V., Erznerhof, M., and Engels, B., 1994, Chem. Phys. Lett., 230, 398
18. Austen, M. A., Eriksson, L. A., and Boyd, R. J., 1994. Can. J. Chem., 72:695 Martell, J. M., Eriksson, L. A., and Boyd, R. J., 1995, J. phys. Chem., 99, 623
19. Barone, V., 1994. J. chem. Phys., 101:6834 Barone, V., Adamo, C., and Russo, N., 1993, Chem. Phys. Lett., 212, 5; Adamo, C., Barone, V., and Fortunelli, A., 1994, J. phys. Chem., 98, 8648
20. Barone, V., Russo, N., and Adamo, C., 1994. Int. J. Quantum Chem., 52:963 Barone, V., Fournier, R., Mele, F., Russo, N., and Adamo, C., 1995, Chem. Phys. Lett., 237, 189
21. Feller, D., and Davidson, E. R., 1994. Theoretical Models of Chemical Bonding, Edited by:Maksicć, Z. B., Berlin:Springer-Verlag. Part 3
22. Chipman, D. M., 1995. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Edited by:Langhoff, S. R., Dordrecht:Kluwer.
23. Engels, B., Peyerimhoff, S. D., and Davidson, E. R., 1987. Molec. Phys., 62:109 Kong, J., Boyd, R. J., and Eriksson, L. A., 1995, J. chem. Phys., 102, 3674; Feller, D., 1990, J. chem. Phys., 93, 579; Feller, D., Glendening, E., McCullough, Jr., E. A., and Miller, R. J., 1993, J. chem. Phys., 99, 2829
24. Krishnan, R., Binkley, J. S., and Pople, J. A., 1980. J. chem. Phys., 72:650 McLean, A. D., and Chandler, G. S., 1980, J. chem. Phys., 72, 5639; Frisch, M. J., Binkley, J. S., and Pople, J. A., 1984, J. chem. Phys., 80, 3265
25. Godbout, N., Salahub, D. R., Andzelm, J., and Wimmer, E., 1992. Can. J. Chem., 70:560
26. Kutzelnigg, W., Fleischer, U., and Schindler, M., 1990. NMR—Basic Principles and Progress, Vol. 23, Heidelberg:Springer-Verlag. The IGLO-III basis set consists of an (11s7p2d/6s2p) primitive set contracted to [7s6p2d/4s2p]
27. Woon, D. E., and Dunning, T. H., 1993. J. chem. Phys., 98:1358 Kendall, R. E., Dunning, T. H., and Harrison, R. J., 1992, J. chem. Phys., 96, 6796; Dunning, T. H., 1989, J. chem. Phys., 90, 1007; Woon, D. E., and Dunning, T. H., 1995, J. chem. Phys., 103, 4572
28. Sim, F., Salahub, D. R., Chin, S., and Dupuis, M., 1991. J. chem. Phys., 95:4317
29. Himo, F., Graäslund, A., and Eriksson, L. A., 1997. Biophys. J., 72:1556
30. Babcock, G. T., El-Deeb, M. K., Sandusky, P. O., Whittaker, M. M., and Whittaker, J. W., 1992. J. Amer. chem. Soc., 114:3727
31. Jackson, R. A., and Sharifi, M., 1996. J. chem. Soc. Perkins Trans., ii:775
32. Wetmore, S. D., Boyd, R. J., and Eriksson, L. A., 1997. J. chem. Phys., 106:7738