Comparison of algorithms for conical intersection optimisation using semiempirical methods

Theoretical Chemistry Accounts

Volumn 118, Issue 5-6, 2007, Pages 837-844

  Keal, Thomas W ^a   Koslowski, Axel ^a   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Conical intersections; Nonadiabatic coupling terms; Optimization; Potential energy surfaces; Semiempirical methods

Indexed keywords

EID: 36448971286     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-007-0331-5     Document Type: Article

References (36)

1. Bernardi F, Olivucci M and Robb MA (1996). Chem Soc Rev 25: 321-328
2. Domcke W, Yarkony DR, Köppel H (eds) (2004) Conical intersections: electronic structure, dynamics and spectroscopy. Advanced series in physical chemistry, vol 15. World Scientific, Singapore
3. Schoenlein RW, Peteanu LA, Mathies RA and Shank CV (1991). Science 254: 412-415
4. Koga N and Morokuma K (1985). Chem Phys Lett 119: 371-374
5. Farazdel A and Dupuis M (1991). J Comput Chem 12: 276-282
6. Ragazos IN, Robb MA, Bernardi F and Olivucci M (1992). Chem Phys Lett 197: 217-223
7. Manaa MR and Yarkony DR (1993). J Chem Phys 99: 5251-5256
8. Bearpark MJ, Robb MA and Schlegel HB (1994). Chem Phys Lett 223: 269-274
9. Anglada JM and Bofill JM (1997). J Comput Chem 18: 992-1003
10. Ciminelli C, Granucci G and Persico M (2004). Chem Eur J 10: 2327-2341
11. Olivucci M, Lindh R and Vico L (2005). J Chem Theory Comput 1: 1029-1037
12. Levine BG, Ko C, Quenneville J and Martínez TJ (2006). Mol Phys 104: 1039-1051
13. Thiel W (2007) MNDO program, version 6.1, Mülheim
14. Fletcher R (1987). Practical methods of optimization. Wiley, Chichester
15. Koslowski A, Beck ME and Thiel W (2003). J Comput Chem 24: 714-726
16. Patchkovskii S, Koslowski A and Thiel W (2005). Theor Chem Acc 114: 84-89
17. Yarkony DR and Lengsfield BH (1992). Adv Chem Phys 82: 1-71
18. Izzo R and Klessinger M (2000). J Comput Chem 21: 52-62
19. Toniolo A, Ben-Nun M and Martínez TJ (2002). J Phys Chem A 106: 4679-4689
20. Yarkony DR (2004). J Phys Chem A 108: 3200-3205
21. Murtagh BA and Sargent RWH (1970). Comput J 13: 185-194
22. Barbatti M, Paier J and Lischka H (2004). J Chem Phys 121: 11614-11624
23. Olivucci M, Ragazos IN, Bernardi F and Robb MA (1993). J Am Chem Soc 115: 3710-3721
24. Cui Q and Morokuma K (1997). J Chem Phys 107: 4951-4959
25. Yamamoto N, Bernardi F, Bottoni A, Olivucci M, Robb MA and Wilsey S (1994). J Am Chem Soc 116: 2064-2074
26. Page CS and Olivucci M (2003). J Comput Chem 24: 298-309
27. Palmer IJ, Ragazos IN, Bernardi F, Olivucci M and Robb MA (1993). J Am Chem Soc 115: 673-682
28. Bearpark MJ, Bernardi F, Clifford S, Olivucci M, Robb MA, Smith BR and Vreven T (1996). J Am Chem Soc 118: 169-175
29. Bearpark MJ, Celani P, Jolibois F, Olivucci M, Robb MA and Bernardi F (1999). Mol Phys 96: 645-652
30. Barbatti M, Aquino AJA and Lischka H (2006). Mol Phys 104: 1053-1060
31. Garavelli M, Celani P, Bernardi F, Robb MA and Olivucci M (1997). J Am Chem Soc 119: 6891-6901
32. Garavelli M, Vreven T, Celani P, Bernardi F, Robb MA and Olivucci M (1998). J Am Chem Soc 120: 1285-1288
33. Weber W (1996) Ph.D. Thesis, Universität Zürich
34. Weber W and Thiel W (2000). Theor Chem Acc 103: 495-506
35. Kabsch W (1976). Acta Cryst A 32: 922-923
36. Kabsch W (1978). Acta Cryst A 34: 827-828