Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

Journal of Chemical Physics

Volumn 134, Issue 20, 2011, Pages

  Heislbetz, Sandra ^a   Pfeiffer, Florian ^a   Rauhut, Guntram ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTERS; FUNDAMENTAL MODES; MULTICONFIGURATION SELF-CONSISTENT FIELD THEORIES; MULTICONFIGURATION SELF-CONSISTENT FIELDS; ORDERS OF MAGNITUDE; SELECTION SCHEME; SPEED-UPS; VIBRATIONAL TRANSITIONS;

CURRENT VOLTAGE CHARACTERISTICS; LITHIUM COMPOUNDS; MEAN FIELD THEORY; MOLECULAR ORBITALS;

LITHIUM;

EID: 79958157062     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3593714     Document Type: Article

References (58)

1. D. A. Clabo Jr., W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III, Chem. Phys. 123, 187 (1988). 10.1016/0301-0104(88)87271-9
2. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881 (Pubitemid 41047751)
3. H. Brger, R. Kuna, S. Ma, J. Breidung, and W. Thiel, J. Chem. Phys. 101, 1 (1994). 10.1063/1.468170
4. H. Brger, S. Ma, J. Breidung, and W. Thiel, J. Chem. Phys. 104, 4945 (1996). 10.1063/1.471266
5. J. Bowman, Acc. Chem. Res. 19, 202 (1986). 10.1021/ar00127a002
6. J. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
7. R. Gerber and M. Ratner, Adv. Chem. Phys. 70, 97 (1988). 10.1002/SERIES2007
8. G. Rauhut, J. Chem. Phys. 121, 9313 (2004). 10.1063/1.1804174 (Pubitemid 40001695)
9. G. Rauhut and B. Hartke, J. Chem. Phys. 131, 014108 (2009). 10.1063/1.3160668
10. E. Matito, D. Toffoli, and O. Christiansen, J. Chem. Phys. 130, 134104 (2009). 10.1063/1.3092921
11. S. Manzhos and T. Carrington, Jr., J. Chem. Phys. 125, 194105 (2006). 10.1063/1.2387950 (Pubitemid 44867318)
12. S. Manzhos and T. Carrington, Jr., J. Chem. Phys. 125, 084109 (2006). 10.1063/1.2336223 (Pubitemid 44320043)
13. S. Manzhos and T. Carrington, Jr., J. Chem. Phys. 127, 014103 (2007). 10.1063/1.2746846 (Pubitemid 47245116)
14. O. Christiansen, J. Chem. Phys. 119, 5773 (2003). 10.1063/1.1601593
15. J. Jung and R. Gerber, J. Chem. Phys. 105, 10332 (1996). 10.1063/1.472960
16. K. Christoffel and J. Bowman, Chem. Phys. Lett. 85, 220 (1982). 10.1016/0009-2614(82)80335-7
17. J. Bowman, K. Christoffel, and F. Tobin, J. Phys. Chem. 83, 905 (1979). 10.1021/j100471a005
18. S. Carter, J. Bowman, and N. Handy, Theor. Chim. Acta 100, 191 (1998). 10.1007/s002140050379
19. G. Rauhut, J. Chem. Phys. 127, 184109 (2007). 10.1063/1.2790016 (Pubitemid 350115914)
20. M. Neff and G. Rauhut, J. Chem. Phys. 131, 124129 (2009 a). 10.1063/1.3243862
21. M. Neff and G. Rauhut, J. Chem. Phys. 131, 229901 (2009 b). 10.1063/1.3273188
22. V. Nagalakshmi, V. Lakshminarayana, G. Sumithra, and M. Prasad, Chem. Phys. Lett. 217, 279 (1994). 10.1016/0009-2614(93)E1380-Y
23. O. Christiansen, J. Chem. Phys. 120, 2149 (2004). 10.1063/1.1637579
24. P. Seidler and O. Christiansen, J. Chem. Phys. 126, 204101 (2007). 10.1063/1.2734970 (Pubitemid 46872162)
25. P. Cassam-Chenai and J. Lievin, J. Comput. Chem. 27, 627 (2006). 10.1002/jcc.20374
26. B. K. Cunha de Miranda, C. Alcaraz, M. Elhanine, B. Noller, P. Hemberger, I. Fischer, G. A. Garcia, H. Soldi-Lose, B. Gans, L. A. Vieira Mendes, J. Phys. Chem. A 114, 4818 (2010). 10.1021/jp909422q
27. K. Dunn, J. Boggs, and P. Pulay, J. Chem. Phys. 85, 5838 (1986). 10.1063/1.451545
28. K. Dunn, J. Boggs, and P. Pulay, J. Chem. Phys. 86, 5088 (1987). 10.1063/1.452652
29. K. Pflger, M. Paulus, S. Jagiella, T. Burkert, and G. Rauhut, Theor. Chem. Acc. 114, 327 (2005). 10.1007/s00214-005-0678-4 (Pubitemid 41429438)
30. G. Rauhut and T. Hrenar, Chem. Phys. 346, 160 (2008). 10.1016/j.chemphys.2008.01.039
31. P. Botschwina, R. Oswald, and G. Rauhut, Phys. Chem. Chem. Phys. 13, 7921 (2011). 10.1039/c1cp20206e
32. G. Rauhut, G. Knizia, and H.-J. Werner, J. Chem. Phys. 130, 054105 (2009). 10.1063/1.3070236
33. Y. Scribano and D. Benoit, Chem. Phys. Lett. 458, 384 (2008). 10.1016/j.cplett.2008.05.001
34. F. Culot and J. Lievin, Theor. Chim. Acta 89, 227 (1994). 10.1007/BF01225116
35. F. Culot, F. Laruelle, and J. Lievin, Theor. Chim. Acta 92, 211 (1995). 10.1007/s002140050122
36. H. Meyer, F. L. Quere, C. Leonard, and F. Gatti, Chem. Phys. 329, 179 (2006). 10.1016/j.chemphys.2006.06.002
37. L. Doriol, F. Gatti, C. Iung, and H. Meyer, J. Chem. Phys. 129, 224109 (2008). 10.1063/1.3020716
38. K. Doll, J. Schn, and M. Jansen, J. Chem. Phys. 133, 024107 (2010). 10.1063/1.3455708
39. X. Wang and L. Andrews, J. Phys. Chem. A 111, 6008 (2007). 10.1021/jp071251y (Pubitemid 47160946)
40. X. Wang and L. Andrews, Mol. Phys. 107, 739 (2009). 10.1080/ 00268970802526583
41. R. Redington, J. Chem. Phys. 102, 7325 (1995). 10.1063/1.469044
42. A. Snelson, J. Chem. Phys. 46, 3652 (1967). 10.1063/1.1841269
43. P. Meier, M. Neff, and G. Rauhut, J. Chem. Theory Comput. 7, 148 (2011). 10.1021/ct1004752
44. S. Heislbetz and G. Rauhut, J. Chem. Phys. 132, 124102 (2010). 10.1063/1.3364861
45. J. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
46. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10459 (1997). 10.1063/1.474210
47. J. Hinze, J. Chem. Phys. 59, 6424 (1973). 10.1063/1.1680022
48. P. Carbonniere, A. Dargelos, and C. Pouchan, Theor. Chim. Acta 125, 543 (2010). 10.1007/s00214-009-0689-7
49. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schtz, molpro, development version 2010.2, a package of ab initio programs (2010), see http://www.molpro.net.
50. M. Neff, T. Hrenar, D. Oschetzki, and G. Rauhut, J. Chem. Phys. 134, 064105 (2011). 10.1063/1.3551513
51. A. Jckle and H.-D. Meyer, J. Chem. Phys. 104, 7974 (1996). 10.1063/1.471513
52. A. Kaledin and J. Bowman, J. Phys. Chem. A 111, 5593 (2007). 10.1021/jp0723822 (Pubitemid 47152442)
53. K. Yagi, S. Hirata, and K. Hirao, Theor. Chem. Acc. 127, 034111 (2007). 10.1063/1.2748774 (Pubitemid 47120714)
54. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
55. M. Kallay and P. Surjan, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290 (Pubitemid 32796736)
56. P. Carbonniere and V. Barone, Chem. Phys. Lett. 392, 365 (2004). 10.1016/j.cplett.2004.05.091
57. T. A. Ruden, T. Helgaker, P. Jrgensen, and J. Olsen, J. Chem. Phys. 121, 5874 (2004). 10.1063/1.1780155
58. J. Koput and K. A. Peterson, J. Chem. Phys. 125, 044306 (2006). 10.1063/1.2212932 (Pubitemid 44179401)