The spin-flip extended single excitation configuration interaction method

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Casanova, David ^a   Head Gordon, Martin ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC EXCITATION; ETHYLENE; FLOW INTERACTIONS; MOLECULES; ORGANIC COMPOUNDS; SEMICONDUCTOR QUANTUM DOTS;

BOND DISSOCIATION; CONFIGURATION INTERACTION; CONFIGURATION INTERACTION METHOD; COST SCALES; DIRECT ALGORITHM; EXCITED STATES; HIGH SPINS; LARGE SYSTEMS; MOLECULE SIZES; ORBITALS; QUINTET STATES; SINGLE EXCITATIONS; SPIN FLIPPING; TORSIONAL POTENTIALS;

SPIN DYNAMICS;

EID: 49749137907     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2965131     Document Type: Article

References (52)

1. A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001).
2. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003).
3. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001).
4. A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002).
5. S. V. Levchenko and A. I. Krylov, J. Chem. Phys. 120, 175 (2004).
6. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002).
7. J. del Bene, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 55, 2236 (1971).
8. R. J. Cave, F. Zhang, N. T. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39 (2004).
9. K. Nakayama, H. Nakano, and K. Hirao, Int. J. Quantum Chem. 66, 157 (1998).
10. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)00070-0 219, 21 (1994); M. Head-Gordon, A. M. Grana, D. Maurice, and C. A. White, J. Phys. Chem. 99, 14261 (1995).
11. J. S. Sears, C. D. Sherrill, and A. I. Krylov, J. Chem. Phys. 118, 9084 (2003).
12. D. Maurice and M. Head-Gordon, J. Phys. Chem. 100, 6131 (1996).
13. E. R. Davidson, J. Comput. Phys. 22, 571 (1975).
14. Y. Shao, L. F. Molnar, Y. Jung, Phys. Chem. Chem. Phys. 8, 3172 (2006).
15. J. F. Stanton, J. Chem. Phys. 101, 8928 (1994).
16. C. D. Sherrill, Annu. Rep. Comp. Chem. 1, 45 (2005).
17. A. Dutta and C. D. Sherrill, J. Chem. Phys. 118, 1610 (2003).
18. S. R. Gwaltney, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 3548 (2000).
19. L. Salem and C. Rowland, Angew. Chem., Int. Ed. Engl. 11, 92 (1972).
20. A. I. Krylov, C. D. Sherrill, E. F. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998).
21. A. I. Krylov, J. Chem. Phys. 113, 6052 (2000).
22. B. O. Roos, Lecture Notes in Chemistry (Springer-Verlag, New York, 1992); O. Sinanoglu, Adv. Chem. Phys. 0065-2385 10.1002/9780470143520.ch7 6, 315 (1964); D. K. W. Mok, R. Neumann, and N. Handy, J. Phys. Chem. 100, 6225 (1996).
23. P. Piecuch, M. Wloch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 418, 467 (2006).
24. B. O. Roos, Int. J. Quantum Chem. 14, 175 (1980).
25. B. O. Roos, K. Andersson, and M. Fülscher, Chem. Phys. Lett. 192, 5 (1992).
26. C. D. Sherrill, A. I. Krylov, E. F. Byrd, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.477023 109, 4171 (1998); G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 142, 354 (1987).
27. G. D. Purvis III and R. J. Bartlett, J. Phys. Chem. 76, 1910 (1982).
28. J. H. Starcke, M. Wormit, J. Schirmer, and A. Dreuw, Chem. Phys. 329, 39 (2006).
29. L. Serran-Andŕs, J. Chem. Phys. 98, 3151 (1993).
30. J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, J. Chem. Phys. 105, 6979 (1996).
31. C. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105, 451 (2001).
32. D. Dehareng and G. Dive, J. Comput. Chem. 21, 483 (2000).
33. L. Serrano-Andŕs, R. Lindh, and B. O. Roos, J. Phys. Chem. 97, 9360 (1993).
34. K. B. Wiberg, C. H. Hadad, G. B. Ellison, and J. B. Foresman, J. Phys. Chem. 97, 13586 (1993).
35. D. G. Leopold, R. D. Pendlley, J. L. Roebber, R. J. Hemley, and V. J. Vaida, J. Chem. Phys. 81, 4218 (1984).
36. J. P. Doering, A. Sabljic, and R. McDiarmid, J. Phys. Chem. 88, 835 (1985).
37. R. M. Gavin and S. A. Rice, J. Chem. Phys. 60, 3231 (1974).
38. W. M. Flicker, O. A. Mosher, and A. Kuppermann, Chem. Phys. Lett. 45, 492 (1977).
39. T. Fujii, A. Kamata, M. Shimizu, Y. Adachi, and S. Maeda, Chem. Phys. Lett. 115, 369 (1985).
40. R. McDiarmid, J. Chem. Phys. 64, 514 (1976).
41. J. P. Doering and R. McDiarmid, J. Chem. Phys. 0021-9606 10.1063/1.442278 75, 2477 (1981); J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980).
42. R. McDiarmid, Chem. Phys. Lett. 34, 130 (1975).
43. R. McDiarmid, J. Chem. Phys. 64, 514 (1976).
44. X. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004).
45. S. D. Peyerimhoff and R. J. Buenker, Chem. Phys. 72, 111 (1982).
46. O. Vahtras, J. Almöf, and M. W. Feyereisen, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)89151-7 213, 514 (1993); M. W. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93) 87156-W 208, 359 (1993); A. Komornicki and G. Fitzgerald, J. Chem. Phys. 0021-9606 10.1063/1.465054 98, 1398 (1993); H.-J. Werner, F. R. Manby, and P. Knowles, J. Chem. Phys. 0021-9606 10.1063/1.1564816 118, 8149 (2003); F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00862-8 294, 142 (1998); D. E. Bernhold and R. J. Harrison, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00054-1 250, 477 (1996); K. Eichkom, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995).
47. B. S. Hudson, B. E. Kohler, and K. Shulten, Excited States (Academic, New York, 1982).
48. R. M. Gavin, C. Weisman, J. K. McVey, and S. A. Rice, J. Chem. Phys. 68, 522 (1978).
49. K. L. D'Amico, C. Manos, and R. L. Christenson, J. Am. Chem. Soc. 102, 1777 (1980).
50. M. Allan, L. Neuhaus, and E. Haselbach, Helv. Chim. Acta 67, 1776 (1984).
51. T. H. Dunning, J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989); D. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
52. S. Huzinaga, J. Chem. Phys. 0021-9606 10.1063/1.1696113 42, 1293 (1965); T. H. Dunning, J. Chem. Phys. 0021-9606 10.1063/1.1674408 53, 2823 (1970); T. H. Dunning, J. Chem. Phys. 55, 716 (1971).