Calculation of frequency-dependent polarizabilities using general coupled-cluster models

Journal of Molecular Structure: THEOCHEM

Volumn 768, Issue 1-3, 2006, Pages 71-77

  Kállay, Mihály ^a   Gauss, Jürgen ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Analytic derivative theory; Coupled cluster theory; Frequency dependent polarizabilities; Response theory

Indexed keywords

EID: 33748572588     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.05.021     Document Type: Article

References (62)

1. For recent reviews, see. Bartlett J., and Stanton J.F. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry vol. 5 (1994), VCH, New York 65ff
2. Lee T.J., and Scuseria G.E. In: Langhoff S.R. (Ed). Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (1995), Kluwer, Dordrecht 47 ff
3. Bartlett R.J. In: Yarkony D.R. (Ed). Modern Electronic Structure Theory (1995), World Scientific, Singapore 1047 ff
4. Gauss J. In: Schleyer P.v.R., Allinger N.L., Clark T., Gasteiger J., Kollmann P.A., Schaefer H.F., and Schreiner P.R. (Eds). Encyclopedia of Computational Chemistry (1998), Wiley, New York 615ff
5. For a recent review, see O. Christiansen, S. Coriani, J. Gauss, C. Hättig, P. Jørgensen, F. Pawłowski, A. Rizzo, in: M. Papadopoulos, J. Leszczynski, A.J. Sadlej (Eds.), Nonlinear Optical Properties of Matter: from Molecules to Condensed Phases, Kluwer, in press.
6. Monkhorst H.J. Int. J. Quantum Chem. Symp. 11 (1977) 421
7. Dalgaard E., and Monkhorst H.J. Phys. Rev. A 28 (1983) 1217
8. Koch H., and Jørgensen P. J. Chem. Phys. 93 (1990) 3333
9. Christiansen O., Hättig C., and Jørgensen P. Int. J. Quantum Chem. 68 (1998) 1
10. Kobayashi R., Koch H., and Jørgensen P. Chem. Phys. Lett. 249 (1994) 30
11. Hättig C., Christiansen O., Koch H., and Jørgensen P. Chem. Phys. Lett. 269 (1997) 428
12. Hättig C., Christiansen O., and Jørgensen P. Chem. Phys. Lett. 282 (1998) 139
13. Noga J., and Bartlett R.J. J. Chem. Phys. 86 (1987) 1041
14. Scuseria G.E., and Schaefer H.F. Chem. Phys. Lett. 132 (1988) 382
15. Watts J.D., and Bartlett R.J. J. Chem. Phys. 93 (1990) 6104
16. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
17. Urban M., Noga J., Cole S.J., and Bartlett R.J. J. Chem. Phys. 83 (1985) 4041
18. Noga J., Bartlett R.J., and Urban M. Chem. Phys. Lett. 134 (1987) 126
19. Christiansen O., Koch H., and Jørgensen P. Chem. Phys. Lett. 243 (1995) 409
20. Koch H., Christiansen O., Jørgensen P., de Merás A.S., and Helgaker T. J. Chem. Phys. 106 (1997) 1808
21. Christiansen O., Koch H., and Jørgensen P. J. Chem. Phys. 103 (1995) 7429
22. Christiansen O., Gauss J., and Stanton J.F. Chem. Phys. Lett. 292 (1998) 437
23. Hald K., Pawłowski P., and Hättig C. J. Chem. Phys. 118 (2003) 1292
24. Gauss J., Christiansen O., and Stanton J.F. Chem. Phys. Lett. 296 (1998) 117
25. Pawłowski F., Jørgensen P., and Hättig C. Chem. Phys. Lett. 391 (2004) 27
26. Kállay M., and Surján R. J. Chem. Phys. 113 (2000) 1359
27. Hirata S., and Bartlett R.J. Chem. Phys. Lett. 321 (2000) 216
28. Olsen J. J. Chem. Phys. 113 (2000) 7140
29. Kállay M., and Surján R. J. Chem. Phys. 115 (2001) 2945
30. Kállay M., Szalay P.G., and Surján R. J. Chem. Phys. 117 (2002) 980
31. Hirata S. J. Phys. Chem. A 107 (2003) 9887
32. J. Olsen, to be submitted for publication.
33. Kállay M., Gauss J., and Szalay G. J. Chem. Phys. 119 (2003) 2991
34. Kállay M., and Gauss J. J. Chem. Phys. 120 (2004) 6841
35. Kállay M., and Gauss J. J. Chem. Phys. 121 (2004) 9257
36. Kállay M., and Gauss J. J. Chem. Phys. 123 (2005) 214105
37. Hirata S., Fan P.D., Auer A.A., Nooijen M., and Piecuch P. J. Chem. Phys. 121 (2004) 12197
38. Auer A.A., Baumgarten G., Bernholdt D.E., Bibireata A., Chopella V., Cociorva D., Gao X., Harrison R., Krishnamoorthy S., Krishnan S., Lam C.-C., Lu Q., Nooijen M., Pitzer R., Ramanujam J., Sadayappan P., and Sibiryakov A. Mol. Phys. 104 (2006) 228
39. Ruden T.A., Helgaker T., Jørgensen P., and Olsen J. Chem. Phys. Lett. 371 (2003) 62
40. Boese A.D., Oren M., Atasoylu O., Martin J.M.L., Kállay M., and Gauss J. J. Chem. Phys. 120 (2004) 4129
41. Tajti A., Szalay P.G., Császár A.G., Kállay M., Gauss J., Valeev E.F., Flowers B.A., Vazquez J., and Stanton J.F. J. Chem. Phys. 121 (2004) 11599
42. Y.J. Bomble, J. Vazquez, M. Kállay, C. Michauk, P.G. Szalay, A.G. Császár, J. Gauss, J.F. Stanton, J. Chem. Phys. in press.
43. Ruden T.A., Helgaker T., Jørgensen P., and Olsen J. J. Chem. Phys. 121 (2004) 5874
44. Heckert M., Kállay M., and Gauss J. Mol. Phys. 103 (2005) 2109
45. Olsen J., de Merás A.M.S., Jensen H.J.Aa., and Jørgensen P. Chem. Phys. Lett. 154 (1989) 380
46. Koch H., and Harrison J. J. Chem. Phys. 95 (1991) 7479
47. Koch H., Jensen H.J.Aa., Helgaker T., Jørgensen P., Scuseria G.E., and Schaefer H.F. J. Chem. Phys. 92 (1990) 4924
48. Szalay P.G. Int. J. Quantum Chem. 55 (1995) 151 (see also J. Arponen, Ann. Phys. 151, 311 (1983))
49. Gauss J., and Stanton J.F. Chem. Phys. Lett. 276 (1997) 70
50. Stanton J.F., and Gauss J. In: Bartlett R.J. (Ed). Recent Advances in Coupled-Cluster Methods (1997), World Scientific, Singapore 49
51. Gauss J., Stanton J.F., and Bartlett J. J. Chem. Phys. 95 (1991) 2623
52. Gerratt J., and Mills I.M. J. Chem. Phys. 49 (1968) 1719
53. Pople J.A., Krishnan R., Schlegel H.B., and Binkley J.S. Int. J. Quantum Chem. Symp. 13 (1979) 225
54. Handy N.C., and Schaefer F. J. Chem. Phys. 81 (1984) 5031
55. Gauss J. Chem. Phys. Lett. 191 (1992) 614
56. Christiansen O., Hättig C., and Gauss J. J. Chem. Phys. 109 (1998) 4745
57. Salter E.A., Sekino H., and Bartlett J. J. Chem. Phys. 87 (1987) 502
58. MRCC, a generalized CC/CI program by M. Kállay, see http://www.mrcc.hu
59. ACES2 (Mainz-Austin-Budapest version), a quantum-chemical program package for high-level calculations of energies and properties by J.F. Stanton et al., see http://www.aces2.de
60. Dunning T.H. J. Chem. Phys. 90 (1989) 1007
61. Woon D.E., and Dunning H. J. Chem. Phys. 100 (1994) 2975
62. Huber K.P., and Herzberg G. Molecular Spectra and Molecular Structure V. Constants of Diatomic Molecules (1979), Van Nostrand Reinhold, New York