Theoretical and numerical assessments of spin-flip time-dependent density functional theory

Journal of Chemical Physics

Volumn 136, Issue 2, 2012, Pages

  Li, Zhendong ^a   Liu, Wenjian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CLOSED SHELLS; DEGENERATE CASE; DENSITY FUNCTIONALS; EXCHANGE-CORRELATION KERNEL; GENERALIZED GRADIENT APPROXIMATIONS; GLOBAL POTENTIAL ENERGY SURFACES; HARTREE-FOCK EXCHANGES; LOSS OF ACCURACY; NONCOLLINEAR; OPEN-SHELL; ORBITAL OVERLAP; ORBITALS; OXIRANES; QUANTITATIVE RESULT; REFERENCE STATE; RING OPENING; SIMPLE MODIFICATIONS; SPIN-FLIP; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

BAND STRUCTURE; DEFECT DENSITY; ETHYLENE; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

ETHYLENE; ETHYLENE DERIVATIVE; ETHYLENE OXIDE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; TIME;

ETHYLENE OXIDE; ETHYLENES; QUANTUM THEORY; TIME FACTORS;

EID: 84855982144     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3676736     Document Type: Article

References (57)

1. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003). 10.1063/1.1545679
2. N. Minezawa and M. S. Gordon, J. Phys. Chem. A 113, 12749 (2009); 10.1021/jp908032x
3. N. Minezawa and M. S. Gordon, J. Phys. Chem. A 115, 901 (2011). 10.1021/jp203803a
4. B. G. Levine, C. Ko, J. Quenneville, and T. J. Martnez, Mol. Phys. 104, 1039 (2006). 10.1080/00268970500417762
5. Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010). 10.1063/1.3463799
6. Z. Li, W. Liu, Y. Zhang, and B. Suo, J. Chem. Phys. 134, 134101 (2011). 10.1063/1.3573374
7. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191 (2004). 10.1063/1.1821494 (Pubitemid 41041577)
8. F. Wang and T. Ziegler, J. Chem. Phys. 122, 074109 (2005). 10.1063/1.1844299 (Pubitemid 41042203)
9. F. Wang and W. Liu, J. Chin. Chem. Soc. (Taipei) 50, 597 (2003).
10. J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004). 10.1063/1.1788655
11. J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. 123, 054102 (2005). 10.1063/1.1940609 (Pubitemid 41203874)
12. D. Peng, W. Zou, and W. Liu, J. Chem. Phys. 123, 144101 (2005). 10.1063/1.2047554 (Pubitemid 41476697)
13. M. Seth, G. Mazur, and T. Ziegler, Theor. Chem. Acc. 129, 331 (2011). 10.1007/s00214-010-0819-2
14. M. Huix -Rotllant, B. Natarajan, A. Ipatov, C. M. Wawire, T. Deutsch, and M. E. Casida, Phys. Chem. Chem. Phys. 12, 12811 (2010). 10.1039/c0cp00273a
15. Z. Rinkevicius and H. gren, Chem. Phys. Lett. 491, 132 (2010). 10.1016/j.cplett.2010.03.074
16. Z. Rinkevicius, O. Vahtras, and H. gren, J. Chem. Phys. 133, 114104 (2010). 10.1063/1.3479401
17. O. Vahtras and Z. Rinkevicius, J. Chem. Phys. 126, 114101 (2007). 10.1063/1.2566733 (Pubitemid 46516335)
18. J. S. Sears, C. D. Sherrill, and A. I. Krylov, J. Chem. Phys. 118, 9084 (2003). 10.1063/1.1568735
19. Z. Li and W. Liu, J. Chem. Phys. 135, 194106 (2011). 10.1063/1.3660688
20. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998). 10.1063/1.477483 (Pubitemid 128672179)
21. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
22. N. J. Russ, T. D. Crawford, and G. S. Tschumper, J. Chem. Phys. 120, 7298 (2004). 10.1063/1.1687336
23. R. Bast, H. J. Aa Jensen, and T. Saue, Int. J. Quantum Chem. 109, 2091 (2009). 10.1002/qua.22065
24. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
25. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
26. W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chem. Acc. 96, 75 (1997). 10.1007/s002140050207 (Pubitemid 127103191)
27. W. Liu, F. Wang, and L. Li, J. Theor. Comput. Chem. 2, 257 (2003). 10.1142/S0219633603000471
28. W. Liu, F. Wang, and L. Li, in Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry Vol. 5., edited by, K. Hirao, and, Y. Ishikawa, (World Scientific, Singapore, 2004), p. 257.
29. W. Liu, F. Wang, and L. Li, in Encyclopedia of Computational Chemistry, electronic edition, edited by, P. von Ragué Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, UK, 2004).
30. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
31. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
32. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
33. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
34. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001). 10.1016/S0009-2614(01) 00287-1 (Pubitemid 33630745)
35. Y. Wang, G. Zhai, B. Suo, Z. Gan, and Z. Wen, Chem. Phys. Lett. 375, 134 (2003). 10.1016/S0009-2614(03)00849-2 (Pubitemid 36742473)
36. Y. Wang, H. Han, G. Zhai, B. Suo, and Z. Wen, Sci. China, Ser. B: Chem. 47, 276 (2004). 10.1360/03yb0256
37. B. Suo, G. Zhai, Y. Wang, Z. Wen, X. Hu, and L. Li, J. Comput. Chem. 26, 88 (2005). 10.1002/jcc.20148 (Pubitemid 40021625)
38. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965); 10.1063/1.1696113
39. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970); 10.1063/1.1674408
40. T. H. Dunning, J. Chem. Phys. 55, 716 (1971). 10.1063/1.1676139
41. A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002). 10.1063/1.1445116 (Pubitemid 34228404)
42. F. Cordova, L. J. Doriol, A. Ipatov, M. E. Casida, C. Filippi, and A. Vela, J. Chem. Phys. 127, 164111 (2007). 10.1063/1.2786997 (Pubitemid 350094832)
43. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980). 10.1063/1.438955
44. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
45. R. J. Buenker and S. D. Peyerimhoff, Chem. Phys. Lett. 29, 253 (1974). 10.1016/0009-2614(74)85027-X
46. C. M. Hadad, J. B. Foresman, and K. B. Wiberg, J. Phys. Chem. 97, 4293 (1993). 10.1021/j100119a010
47. K. B. Wiberg, C. M. Hadad, J. B. Foresman, and W. A. Chupka, J. Phys. Chem. 96, 10756 (1992). 10.1021/j100205a032
48. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128, 044118 (2008). 10.1063/1.2831900 (Pubitemid 351200451)
49. C. Hu, O. Sugnio, and Y. Miyamoto, Phys. Rev. A 74, 032508 (2006). 10.1103/PhysRevA.74.032508 (Pubitemid 44477059)
50. C. Hu and O. Sugnio, J. Chem. Phys. 126, 074112 (2007). 10.1063/1.2436887
51. K. Yang, R. Peverati, D. G. Truhlar, and R. Valero, J. Chem. Phys. 135, 044118 (2011). 10.1063/1.3607312
52. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules Vol. IV (Van Nostrand, New York, 1979).
53. P. G. Szalay and J. Gauss, J. Chem. Phys. 112, 4027 (2000). 10.1063/1.480952
54. C. E. Smith, R. A. King, and T. D. Crawford, J. Chem. Phys. 122, 054110 (2005). 10.1063/1.1835953 (Pubitemid 41055345)
55. M. Woch, J. R. Gour, K. Kowalski, and P. Pieuch, J. Chem. Phys. 122, 214107 (2005). 10.1063/1.1924596 (Pubitemid 40890500)
56. J. R. Gour, P. Piecuch, and M. Woch, J. Chem. Phys. 123, 134113 (2005). 10.1063/1.2042452 (Pubitemid 41434701)
57. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 123, 084107 (2005). 10.1063/1.2006091 (Pubitemid 41417645)