Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model

Journal of Chemical Physics

Volumn 126, Issue 15, 2007, Pages

  Neiss, Christian ^a   Hättig, Christof ^b  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELASTIC CONSTANTS; ELECTRON BEAMS; GROUND STATE; MATHEMATICAL MODELS; OPTICAL PROPERTIES;

COUPLED-CLUSTER RESPONSE THEORY; CUBIC RESPONSE FUNCTION; HYPERPOLARIZABILITIES;

NONLINEAR OPTICS;

EID: 34247394651     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2716662     Document Type: Article

References (41)

1. H. Koch, O. Christiansen, P. Jørgensen, A. Sánchez de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997).
2. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
3. J. Gauss, O. Christiansen, and J. F. Stanton, Chem. Phys. Lett. 296, 117 (1998).
4. F. Pawlowski, P. Jørgensen, and C. Hättig, Chem. Phys. Lett. 391, 27 (2004).
5. F. Pawlowski, P. Jørgensen, and C. Hättig, Chem. Phys. Lett. 413, 272 (2005).
6. W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427 (2006).
7. W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985).
8. W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987).
9. J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
10. W. Klopper and C. C. M. Samson, J. Chem. Phys. 116, 6397 (2002).
11. F. R. Manby, J. Chem. Phys. 119, 4607 (2003).
12. S. Ten-no and F. R. Manby, J. Chem. Phys. 119, 5358 (2003).
13. E. F. Valeev, Chem. Phys. Lett. 395, 190 (2004).
14. J. Noga, W. Klopper, and W. Kutzelnigg, Chem. Phys. Lett. 199, 494 (1992).
15. J. Noga and P. Valiron, Chem. Phys. Lett. 324, 166 (2000).
16. H. Fliegl, C. Hättig, and W. Klopper, J. Chem. Phys. 124, 044112 (2006).
17. H. Fliegl, W. Klopper, and C. Hättig, J. Chem. Phys. 122, 084107 (2005).
18. C. Neiss, C. Hättig, and W. Klopper, J. Chem. Phys. 125, 064111 (2006).
19. R. Franke, H. Müller, and J. Noga, J. Chem. Phys. 114, 7746 (2001).
20. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
21. H. Sambe, Phys. Rev. A 7, 2203 (1973).
22. P. W. Langhoff, S. T. Epstein, and M. Karplus, Rev. Mod. Phys. 44, 602 (1972).
23. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (1998).
24. C. Hättig, O. Christiansen, and P. Jørgensen, J. Chem. Phys. 108, 8331 (1998).
25. T. Helgaker and P. Jørgensen, in Methods in Computational Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), pp. 513-421.
26. O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 108, 2801 (1998).
27. C. Hättig, O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 269, 428 (1997).
28. C. Hättig, O. Christiansen, and P. Jørgensen, Chem. Phys. Lett. 282, 139 (1998).
29. H. Koch, A. Sánchez de Merás, O. Christiansen, and T. Helgaker, J. Chem. Phys. 104, 4157 (1996).
30. O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T. Helgaker, and A. M. Sánchez de Merás, J. Chem. Phys. 105, 6921 (1996).
31. C. Angeli, K. L. Bak, V. Bakken et al., DALTON, a molecular electronic structure program, Release 2.0, 2005, see http://www.kjemi.uio.no/ software/dalton/dalton.html
32. K. P. Huber and G. H. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
33. J. Rice and N. C. Handy, J. Chem. Phys. 94, 4959 (1991).
34. E. A. Salter, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 87, 502 (1987).
35. R. Kobayashi, H. Koch, P. Jørgensen, and T. J. Lee, Chem. Phys. Lett. 211, 94 (1993).
36. C. Hättig and P. Jørgensen, J. Chem. Phys. 109, 2762 (1998).
37. O. Christiansen, C. Hättig, and J. Gauss, J. Chem. Phys. 109, 4745 (1998).
38. D. Shelton and J. Rice, Chem. Rev. (Washington, D.C.) 94, 3 (1994).
39. D. P. Tew, W. Klopper, C. Neiss, and C. Hättig, Phys. Chem. Chem. Phys. 9, 1921 (2007).
40. V. Mizrahi and D. P. Shelton, Phys. Rev. A 31, 3145 (1985).
41. V. Mizrahi and D. P. Shelton, Phys. Rev. Lett. 55, 696 (1985).