Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: Theory and application to benzo[a]pyrene and chalcone

Molecular Physics

Volumn 96, Issue 10, 1999, Pages 1533-1541

  Maurice, D ^a   Head Gordon, M ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000662256     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979909483096     Document Type: Article

References (46)

1. Stanton, J. F., and Bartlett, R. J., 1993. J. chem. Phys., 98:7029
2. Koch, H., Jansen, H. J. Aa., Jôrgensen, P., and Helgaker, T., 1990. J. chem. Phys., 93:3345
3. Rico, R. J., and Head-Gordon, M., 1993. Chem. Phys. Lett., 213:224
4. Del Bene, J., Ditchfield, R., and Pople, J. A., 1971. J. chem. Phys., 55:2236
5. Almlöf, J., Faegri, K., and Korsell, K., 1982. J. comput. Chem., 3:385
6. Foresman, J. B., Head-Gordon, M., Pople, J. A., and Frisch, M. J., 1992. J. chem. Phys., 96:135
7. Almlöf, J., Faegri, K., and Korsell, K., 1982. J. comput. Chem., 3:385
8. Stanton, J. F., Gauss, J., Ishikawa, N., and Head-Gordon, M., 1995. J. chem. Phys., 103:4160
9. Drescher, W., Kendler, S., Zilberg, S., Zingher, E., Zuckermann, H., and Haas, Y., 1994. J. chem. Phys., 101:11082
10. Zilberg, S., and Haas, Y., 1995. J. chem. Phys., 103:20
11. Gittins, C. M., Rohlfing, E. A., and Rohlfing, C. M., 1996. J. chem. Phys., 105:7323
12. Torri, H., Tasumi, M., Bell, I. M., and Clark, R. J. H., 1997. Chem. Phys., 216:67
13. Hehre, W. J., Radom, L., Schleyer, P. von R., and Pople, J. A., 1986. Ab Initio Molecular Orbital Theory New York:Wiley.
14. Pulay, P., 1995. “ Chap. 19 ”. In Modern Electronic Structure Theory Edited by:Yarkony, D., River Edge, NJ:World Scientific. For an excellent overview of the literature on the derivatives of electronic structure methods, see.
15. Yamaguchi, Y., Osamura, Y., Goddard, J. D., and Schaefer, H. F., III. 1994. An Initio Molecular Electronic Structure Theory Oxford University Press. Another excellent general reference is.
16. Stanton, J. F., and Gauss, J., 1995. J. chem. Phys., 103:8931
17. Stanton, J. F., and Gauss, J., 1997. Spectrochim. Acta A, 53:1153 For a typical recent example (glyoxal), see
18. Frisch, M. J., Head-Gordon, M., and Pople, J. A., 1990. Chem. Phys., 141:189
19. Runge, E., and Gross, E. K. U., 1984. Phys. Rev. Lett., 52:997
20. Bauernschmitt, R., Ahlrichs, R., Hennrich, F. H., and Kappes, M. M., 1998. J. Amer. chem. Soc., 120:5052
21. Jamorski, C., Casida, M. E., and Salahub, D. R., 1996. J. chem. Phys., 104:5134
22. Bauernschmitt, R., and Ahlrichs, R., 1996. Chem. Phys. Lett., 256:454
23. Tozer, D. J., and Handy, N. C., 1998. J. chem. Phys., 109:10180
24. Dhar, D. N., 1981. The Chemistry of Chalcones and Related Compounds New York:Wiley.
25. Oumi, M., Maurice, D., and Head-Gordon, M., 1999. Spectrochim. Acta, 55:525
26. Helgaker, T. U., 1982. Int J. Quantum Chem., 21:939
27. Almlöf, J., and Taylor, P. R., 1985. Int J. Quantum Chem., 27:743
28. Maurice, D. R., 1998. Ph.D. thesis, University of California, Berkeley.
29. Maurice, D. R., and Head-Gordon, M., unpublished.
30. Shroll, R. M., and Edwards, W. D., 1995. Intl J. Quantum Chem. Symp., 29:395
31. Handy, N. C., and Schaefer, H. F., III. 1984. J. chem. Phys., 81:5031
32. Gerratt, J., and Mills, I. M., 1968. J. chem. Phys., 49:1719
33. Pople, J. A., Krishnan, R., Schlegel, H. B., and Binkley, J. S., 1979. Intl J. Quantum Chem. Symp., 13:225
34. Häser, M., and Ahlrichs, R., 1989. J. comput. Chem., 10:104
35. Ochsenfeld, C., and Head-Gordon, M., 1997. Chem. Phys. Lett., 270:399
36. White, C. A., Kong, J., Maurice, D. R., Adams, T. R., Baker, J., Challacombe, M., Schwegler, E., Dombroski, J. P., Ochsenfeld, C., Oumi, M., Furlani, T. R., Florian, J., Adamson, R. D., Nair, N., Lee, A. M., Ishikawa, N., Graham, R. L., Warshel, A., Johnson, B. G., Gill, P. M. W., and Head-Gordon, M., 1998. Q-Chem, Verson 1.2 Pittsburgh, PA:Q-Chem, Inc.
37. Almega Corp. 1990. AB-2588 Pooled Source Emission Test Program, Report for the Western States Petroleum Association, 31 August.
38. Stockdale, R., Lev-on, M., Meeks, N., and Reheis, C. H., 1991. Pooled source test program:industry specific air toxics emission factors, Western States Petroleum Association, presented at the Air and Waste Management Association Meeting, Pittsburgh, PA, March, unpublished.
39. Clement Associates, Inc. 1989. Comparative Potency Approach for Estimating the Cancer Risk Associated with Exposure to Mixtures of Polycyclic Aromatic Hydrocarbons US EPA. (1991, Integrated Risk Information Systems (IRIS)).
40. Head-Gordon, M., Fico, R. J., Oumi, M., and Lee, T. J., 1994. Chem. Phys. Lett., 219:21
41. Head-Gordon, M., Oumi, M., and Maurice, D., 1999. Molec. Phys., 96:593
42. Head-Gordon, M., Graña, A. M., Maurice, D., and White, C. A., 1995. J. chem. Phys., 99:14261
43. Oumi, M., Maurice, D., Lee, T. J., and Head-Gordon, M., 1997. Chem. Phys. Lett., 279:151
44. Sukhorukov, A. A., Zadorozhnyi, B. A., and Lavrushin, V. F., 1970. Teoret. Eksper. Khim., 6:602
45. Szmant, H. H., and Bauer, A. J., 1952. J. Amer. chem. Soc., 74:4397
46. Head-Gordon, M., and Pople, J. A., 1993. J. chem. Phys., 97:1147