Ability of a coupled electron pair approximation to treat single bond breakings

Chemical Physics Letters

Volumn 493, Issue 1-3, 2010, Pages 179-184

  Malrieu, Jean Paul ^a   Zhang, Hongjiang ^b   Ma, Jing ^b  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BREAKINGS; COUPLED CLUSTERS; COUPLED ELECTRON PAIR APPROXIMATIONS; COUPLED PAIR FUNCTIONAL; EXCLUSION PRINCIPLE; SINGLE BOND; SPURIOUS ENERGY;

CHEMICAL BONDS; MOLECULAR ORBITALS;

GROUND STATE;

EID: 77954219330     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.05.006     Document Type: Article

References (50)

1. S.R. Langhoff, and E.R. Davidson Int. J. Quantum Chem. 8 1974 61
2. W. Meyer Int. J. Quantum Chem., Symp. 5 1971 341
3. W. Meyer J. Chem. Phys. 58 1973 1017
4. H.P. Kelly, and A.M. Sessler Phys. Rev. 132 1963 2091
5. S. Koch, and W. Kutzelnigg Theor. Chim. Acta 59 1981 387
6. F. Wennmohs, and F. Neese Chem. Phys. 343 2008 217
7. R. Gdanitz, and R. Ahlrichs Chem. Phys. Lett. 143 1988 413
8. P.G. Szalay, and R.J. Bartlett Chem. Phys. Lett. 214 1993 481
9. P.G. Szalay, and R.J. Bartlett J. Chem. Phys. 103 1995 3600
10. L. Füsti-Molnár, and P.G. Szalay J. Phys. Chem. 100 1996 6288
11. J.P. Daudey, J.-L. Heully, and J.-P. Malrieu J. Chem. Phys. 99 1993 1240
12. P. Piecuch, N. Oliphant, and L. Adamowicz J. Chem. Phys. 99 1993 1875
13. P. Piecuch, and L. Adamowicz J. Chem. Phys. 102 1995 898
14. K. Kowalski, and P. Piecuch J. Chem. Phys. 113 2000 18
15. P. Piecuch Theor. Chem. Acc. 112 2004 349
16. Y. Ge, M.S. Gordon, and P. Piecuch J. Chem. Phys. 127 2007 174106
17. S.R. Gwaltney, and M. Head-Gordon Chem. Phys. Lett. 323 2000 21
18. S.R. Gwaltney, and M. Head-Gordon J. Chem. Phys. 115 2001 2014
19. P. Piecuch, R. Toboła, and J. Paldus Phys. Rev. A 54 1996 1210
20. B.G. Adams, K. Jankowski, and J. Paldus Phys. Rev. A 24 1981 2330
21. J.-P. Malrieu, J.-P. Daudey, and R. Caballol J. Chem. Phys. 101 1994 8908
22. J. Meller, J.-P. Malrieu, and J.-L. Heully Chem. Phys. Lett. 244 1995 440
23. N.B. Amor, D. Maynau, J.-P. Malrieu, and A. Monari J. Chem. Phys. 129 2008 064112
24. X. Li, and J. Paldus J. Chem. Phys. 119 2003 5320
25. M. Hanrath J. Chem. Phys. 123 2005 084102
26. L. Adamowicz, J.-P. Malrieu, and V.V. Ivanov J. Chem. Phys. 112 2000 10075
27. U.S. Mahapatra, B. Datta, and D. Mukherjee J. Chem. Phys. 110 1999 6171
28. U.S. Mahapatra, B. Datta, and D. Mukherjee J. Phys. Chem. A 103 1999 1822
29. I. Huba, and S. Wilson J. Phys. B: Mol. Opt. Phys. 34 2001 4259
30. F.A. Evangelista, W.D. Allen, and H.F. Schaefer J. Chem. Phys. 125 2006 154113
31. F. Neese, F. Wennmohs, and A. Hansen J. Chem. Phys. 130 2001 114108
32. F. Neese, A. Hansen, F. Wennmohs, and S. Grimme Acc. Chem. Res. 42 2009 641
33. P. Reinhardt, H. Zhang, J. Ma, and J.-P. Malrieu J. Chem. Phys. 129 2008 164106
34. M.-B. Lepetit, and J.-P. Malrieu Chem. Phys. Lett. 208 1993 503
35. J. Pipek, and P. Mezey J. Chem. Phys. 90 1989 4916
36. H.-J. Werner et al., Molpro, Version 2006.1, A Package of Ab Initio Programs. .
37. M.J. Frisch et al., Gaussian03, Revision D.01, Gaussian Inc., Wallingford, CT, 2004.
38. P.C. Hariharan, and J.A. Pople Theor. Chim. Acta 28 1973 213
39. A. Dutta, and C.D. Sherrill J. Chem. Phys. 118 2003 1610
40. W.J. Hehre, R. Ditchfield, and J.A. Pople J. Chem. Phys. 56 1972 2257
41. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1971 724
42. S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, and H. Tatewaki Gaussian Basis Sets for Molecular Calculations 1984 Elsevier Amsterdam
43. M.W. Schmidt J. Comput. Chem. 14 1993 1347
44. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
45. K. Kowalski, and P. Piecuch Chem. Phys. Lett. 344 2001 165
46. R.A. Bonham, and L.S. Bartell J. Am. Chem. Soc. 81 1959 3491
47. S. Huzinaga J. Chem. Phys. 42 1965 1293
48. T.H. Dunning J. Chem. Phys. 53 1970 2823
49. G. Herzberg Electronic Spectra and Electronic Structure of Polyatomic Molecules 1966 Von Nostrand New York
50. H.-J. Zhang, J.-P. Malrieu, P. Reinhardt, and J. Ma J. Chem. Phys. 132 2010 034108