Accurate density functional thermochemistry for larger molecules

Molecular Physics

Volumn 91, Issue 3, 1997, Pages 555-560

  Raghavachari, Krishnan ^a   Stefanov, Boris B ^a   Curtiss, Larry A ^b  

^a LUCENT TECHNOLOGIES   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000645065     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797171445     Document Type: Article

References (26)

1. Curtiss, L. A., Raghavachari, K., Trucks, G. W., and Pople, J. A., 1991. J. chem. Phys., 94:7221
2. Curtiss, L. A., Raghavachari, K., and Pople, J. A., 1993. J. chem. Phys., 98:1293
3. Raghavachari, K., and Curtiss, L. A., 1995. Modern Electronic Structure Theory, Edited by:Yarkony, D. R., 991Singapore:World Scientific. Curtiss, L. A., and Raghavachari, K., 1995, Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Dordrecht:Kluwer), p. 139
4. Ho, P., and Melius, C. F., 1990. J. phys. Chem., 94:5120
5. Petersson, G. A., and Al-Laham, M. A., 1991. J. chem. Phys., 94:6081 Petersson, G. A., Tensfeldt, T. G., and Montgomery, J. A., 1991, J. chem. Phys., 94, 6091
6. Ochterski, J. W., Petersson, G. A., and Wiberg, K. B., 1995. J. Am. chem. Soc., 117:11 299 Ochterski, J. W., Petersson, G. A., and Montgomery, J. A., 1996, J. chem. Phys., 104, 2598
7. Siegbahn, P. E. M., Blomberg, M. R. A., and Svensson, M., 1994. Chem. Phys. Lett., 223:35
8. Martin, J. M. L., 1994. J. chem. Phys., 100:8186
9. Bauschlicher, C. W., and Partridge, H., 1995. J. chem. Phys., 103:1788
10. Smith, B. J., and Radom, L., 1995. J. phys. Chem., 99:6468 Curtiss, L. A., Redfern, P., Smith, B. J., and Radom, L., 1996, J. chem. Phys., 104, 5148
11. Becke, A. D., 1993. J. chem. Phys., 98:5648
12. Curtiss, L. A., Raghavachari, K., Redfern, P. C., and Pople, J. A., 1997. J. chem. Phys., 106:1063
13. Slater, J. C., 1974. The Self-Consistent Field for Molecules and Solids:Quantum Theory of Molecules and Solids, Vol. 4, New York:McGraw-Hill.
14. Vosko, S. H., Wilk, L., and Nusair, M., 1980. Can. J. Phys., 58:1200
15. Becke, A. D., 1988. Phys. Rev. A, 38:3098
16. Lee, C., Yang, W., and Parr, R. G., 1988. Phys. Rev. B, 37:785
17. Perdew, J. P., 1986. Phys. Rev. B, 33:8822
18. Perdew, J. P., and Wang, Y., 1992. Phys. Rev. B, 45:13 244
19. Glukhovtsev, M. N., and Laiter, S., 1995. Theor. chim. Acta, 92:327
20. Nicolaides, A., and Radom, L., 1996. Molec. Phys., 88:759
21. Hehre, W. J., Radom, L., Schleyer, P. v. R., and Pople, J. A., 1986. Ab Initio Molecular Orbital Theory, New York:Wiley.
22. Hehre, W. J., Ditchfield, R., Radom, L., and Pople, J. A., 1970. J. Am. chem. Soc., 92:4796
23. Raghavachari, K., Stefanov, B. B., and Curtiss, L. A., 1997. J. chem. Phys., in press
24. Pedley, J. B., Naylor, R. D., and Kirby, S. P., 1986. Thermochemical Data of Organic Compounds, second edition, London:Chapman & Hall. Chase, M. W., Davies, C. A., Downey, J. R., Frurip, D. J., McDonald, R. A., and Syverud, A. N., 1985, J. phys. chem. Ref. Data, 14, Suppl. 1
25. Frisch, M. J., 1995. Gaussian 94, Pittsburgh, PA:Gaussian, Inc.
26. Raghavachari, K., 1997. to be published