The elusive excited states of bithiophene: A CASPT2 detective story

Theoretical Chemistry Accounts

Volumn 129, Issue 2, 2011, Pages 161-172

  Andrzejak, Marcin ^a   Witek, Henryk A ^b  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

Absorption spectrum; Bithiophene; CASPT2; CASSCF; Excited states; Vertical excitation energies

Indexed keywords

EID: 79955475465     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0916-x     Document Type: Article

References (47)

1. Bak B, Christensen D, Dixon WB, Hansen-Nygaard L, Andersen JR, Schottländer M (1962) J Mol Spectr 9: 124.
2. Nakatsuji H, Kitao O, Yonezawa T (1985) J Chem Phys 83: 723.
3. Serrano-Andrés L, Merchfi M, Nebot-Gil I, Roos BO, Fülscher M (1993) J Am Chem Soc 115: 6184.
4. Palmer MH, Walker IC, Ballard CC, Guest MF (1995) Chem Phys 192: 111.
5. Burcl R, Amos RD, Handy NC (2002) Chem Phys Lett 355: 8.
6. Pastore M, Angeli C, Cimiraglia R (2006) Chem Phys Lett 426: 445.
7. Cooper CD, Williamson AD, Miller JC, Compton RN (1980) J Chem Phys 73: 1527.
8. Rawlings DC, Davidson ER (1983) Chem Phys Lett 98: 424.
9. Nakano H, Tsuneda T, Hashimoto T, Hirao K (1996) J Chem Phys 104: 2313.
10. Palmer MH, Walker IC, Guest MF (1990) Chem Phys 238: 179.
11. Pastore M, Angeli C, Cimiraglia R (2006) Chem Phys Lett 422: 522.
12. Bendazolli GL, Bertinelli F, Palmerieri P, Brillante C, Taliani C (1978) J Chem Phys 69: 5077.
13. Serrano-Andres L, Merchan M, Fulscher M, Roos BO (1993) Chem Phys Lett 211: 125.
14. Palmer MH, Walker IC, Guest MF (1999) Chem Phys 241: 275.
15. Pastore M, Angeli C, Cimiraglia R (2007) Theor Chem Acc 118: 35.
16. Garnier F, Hajlaoui R, Yassar A, Srivastava P (1994) Science 265: 1684.
17. Dobalapur A, Torsi L, Katz HE (1995) Science 268: 280.
18. Garnier F, Hajlaoui R, El Kassmi A, Horowitz G, Laigre L, Porzio W, Armanini M, Provasoli F (1998) Chem Mater 10: 3334.
19. Friend RH et al (1999) Nature (London) 397: 121.
20. Meng H, Bao Z, Lovinger AJ, Wang B, Mujsce AM (2001) J Am Chem Soc 123: 9214.
21. Chadwick J, Kohler B (1994) J Phys Chem 98: 3631.
22. Rentsch S, Yang JP, Paa W, Birckner E, Schiedt J, Weinkauf R (1999) Phys Chem Chem Phys 1: 1707.
23. Bellêtete M, Leclerc M, Durocher G (1994) J Phys Chem 98: 9450.
24. Becker RS, de Melo JS, Maçanita AL, Elisei F (1996) J Phys Chem 100: 18683.
25. Rubio M, Merchán M, Orti E, Roos B (1995) J Chem Phys 102: 3580.
26. Rubio M, Merchán M, Pou-Amerigo R, Orti E (2003) Chem Phys Chem 4: 1308.
27. Camacho C, Cimiraglia R, Witek HA (2010) Phys Chem Chem Phys 12: 5058.
28. Camacho C, Yamamoto S, Witek HA (2009) J Comput Chem 30: 468.
29. Choe Y-K, Witek HA, Finley JP, Hirao K (2001) J Chem Phys 114: 3913.
30. Takayanagi M, Gejo T, Hanazaki I (1994) J Phys Chem 98: 12893.
31. Duarte H, Dos Santos H, Rocha W, De Almeida W (2000) J Chem Phys 113: 4206.
32. Raos G, Famulari A, Marcon V (2003) Chem Phys Lett 379: 364.
33. Fedor A, Allis D, Korter T (2009) Vib Spectrosc 49: 124.
34. Karlström G, Lindh R, Malmqvist P-Å, Roos BO, Ryde U, Veryazov V, Widmark P-O, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Computational Material Science 28: 222.
35. Dunning TH Jr (1989) J Chem Phys 90: 1007.
36. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96: 6769.
37. Peterson KA, Dunning TH Jr (2002) J Chem Phys 117: 10548.
38. Casida ME, Jamorski C, Casida KC, Salahub DR (1998) J Chem Phys 108: 4439.
39. Hättig C, Weigend F (2000) J Chem Phys 113: 5154.
40. Korona T, Werner H-J (2003) J Chem Phys 118: 3006.
41. TURBOMOLE V6. 1 2009, A development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007.
42. Werner H-J, Knowles PJ, Lindh R, Manby FR, Schütz M et al MOLPRO, version 2010. 1, a package of ab initio programs.
43. Werner H-J, Knowles PJ (1988) J Chem Phys 89: 5803.
44. Knowles PJ, Werner H-J (1988) Chem Phys Lett 145: 514.
45. Pople JA, Binkley JS, Seeger R (1976) Int J Quantum Chem 10: 1.
46. Roos BO, Andersson K, Fülscher MP, Malmqvist P-Å, Serrano-Andrés L, Pierloot K, Merchán M (1996) Multiconfigurational perturbation theory: applications in electronic spectroscopy. In: Prigogine I, Rice SA (eds) Advances in chemical physics: new methods in computational quantum mechanics, vol XCIII: 219. Wiley, New York.
47. Nakayama K, Nakano H, Hirao K (1998) Int J Quant Chem 66: 157.