Computation of conical intersections by using perturbation techniques

Journal of Chemical Physics

Volumn 122, Issue 10, 2005, Pages

  Serrano Andŕs, Luis ^a   Merchán, Manuela ^a   Lindh, Roland ^b  

^a UNIVERSITY OF VALENCIA   (Spain)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CONICAL INTERSECTIONS; MULTIREFERENCE CONFIGURATION INTERACTION (MRCI); POLYATOMIC SYSTEMS; POTENTIAL ENERGY SURFACES (PES);

DIMERS; MATHEMATICAL MODELS; MATRIX ALGEBRA; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY;

MOLECULAR DYNAMICS;

EID: 17544369194     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1866096     Document Type: Article

References (47)

1. M. A. Robb, M. Olivucci, and F. Bernardi, in Encyclopedia of Computational Chemistry, edited by, P. V. R. Schlegel, (Wiley, Chichester, 1998).
2. D. R. Yarkony, in Modern Electronic Structure Theory, Part I, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995).
3. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 95, 1862 (1991).
4. D. R. Yarkony, J. Chem. Phys. 114, 2601 (2001).
5. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, New York, 1995).
6. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
7. H. Lischka, M. Dallos, P. G. Szalay, D. R. Yarkony, and R. Shepard, J. Chem. Phys. 120, 7322 (2004).
8. N. Koga and K. Morokuma, Chem. Phys. Lett. 119, 371 (1985).
9. D. R. Yarkony, J. Phys. Chem. A 108, 3200 (2004).
10. A. Migani, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc. 125, 2804 (2003).
11. L. De Vico, M. Olivucci, and R. Lindh (unpublished).
12. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
13. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
14. A. Farazdel and M. Dupuis, J. Comput. Chem. 12, 276 (1991).
15. D. R. Yarkony, J. Phys. Chem. 97, 4407 (1993).
16. M. R. Manaa and D. R. Yarkony, J. Chem. Phys. 99, 5251 (1993).
17. J. M. Anglada and J. M. Bofill, J. Comput. Chem. 18, 992 (1997).
18. I. N. Ragazos, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 197, 217 (1992).
19. M. J. Bearpark, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett. 223, 269 (1994).
20. B. O. Roos, P. Linse, P. E. M. Siegbahn, and M. R. A. Blomberg, Chem. Phys. 66, 197 (1982).
21. K. Andersson, P. Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
22. K. Andersson, P. Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
23. L. Serrano-Andŕs and M. Merchán, in Encyclopedia of Computational Chemistry, edited by, P. V. R. Schlegel, (Wiley, Chichester, 2004).
24. M. Merchán and L. Serrano-Andŕs, in Computational Photochemistry, edited by, M. Olivucci, (Elsevier, Amsterdam, 2005).
25. M. Merchán and L. Serrano-Andŕs, J. Am. Chem. Soc. 125, 8108 (2003).
26. S. S. Han and D. S. Yarkony, J. Chem. Phys. 119, 11561 (2003).
27. B. O. Roos, M. P. Fülscher, P.-Å Malmqvist, M. Merchán, and L. Serrano-Andŕs, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by, S. R. Langhoff, (Kluwer, Dordrecht, 1995).
28. B. O. Roos, K. Andersson, M. P. Fülscher, P. Å. Malmqvist, L. Serrano-Andŕs, K. Pierloot, and M. Merchán, Adv. Chem. Phys. 93, 219 (1996).
29. L. Serrano-Andŕs, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993).
30. M. Merchán, L. Serrano-Andŕs, M. P. Fülscher, and B. O. Roos, in Recent Advances in Multireference Methods, edited by, K. Hirao, (World Scientific, Singapore, 1999).
31. C. S. Page and M. Olivucci, J. Comput. Chem. 24, 298 (2003).
32. J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano- Andŕs, Chem. Phys. 288, 299 (1998).
33. B. O. Roos, A Perturbation-Variation Treatment of the Multi-State Problem in CASPT2 (Lund University, Lund, 1996).
34. L. Serrano-Andŕs, M. Merchán, and M. Jablonski, J. Chem. Phys. 119, 4294 (2003).
35. O. Rubio-Pons, L. Serrano-Andŕs, and M. Merchán, J. Phys. Chem. A 105, 9664 (2001).
36. P. Celani and H.-J. Werner, J. Chem. Phys. 119, 5044 (2003).
37. K. Andersson, M. Barysz, A. Bernhardsson, MOLCAS 6.0, Department of Theoretical Chemistry, Chemical Centre, University of Lund, P.O.B. 124, S-221 000 Lund, Sweden, 2004.
38. G. Karlström, R. Lindh, P.-Å. Malmqvist, Comput. Mater. Sci. 28, 222 (2003).
39. V. Veryazov, P.-O. Widmark, L. Serrano-Andŕs, R. Lindh, and B. O. Roos, Int. J. Quantum Chem. 100, 626 (2004).
40. C. W. Bauschlicher, Jr., and S. R. Langhoff, J. Chem. Phys. 89, 4246 (1988).
41. J.-P. Malrieu, J.-L. Heully, and A. Zaitsevskii, Theor. Chim. Acta 90, 167 (1995).
42. C. Sousa, D. Domínguez-Ariza, C. de Graaf, and F. Illas, J. Chem. Phys. 113, 9940 (2000).
43. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
44. M. Dallos, H. Lischka, R. Shepard, D. R. Yarkony, and P. G. Szalay, J. Chem. Phys. 120, 7330 (2004).
45. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
46. S. Matsika, J. Phys. Chem. A 108, 7584 (2004).
47. L. De Vico, C. S. Page, M. Garavelli, F. Bernardi, R. Basosi, and M. Olivucci, J. Am. Chem. Soc. 124, 4124 (2002).