Approximate variational coupled cluster theory

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Robinson, James B ^a   Knowles, Peter J ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION EFFECT; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; COUPLED-CLUSTER THEORY; DOUBLE SUBSTITUTION; ENERGY MINIMIZATION; FUNCTIONAL THEORY; MATRIX; ORBITAL BASIS; ORBITALS; QUANTUM-CHEMICAL METHODS; ROBUST APPROACHES; SINGLE EXCITATION; SQUARE ROOTS;

CLUSTER ANALYSIS; COMPUTATIONAL COMPLEXITY; ELECTRONIC STRUCTURE; MOLECULAR ELECTRONICS; QUANTUM CHEMISTRY;

NUMERICAL METHODS;

EID: 79961092427     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3615060     Document Type: Article

References (42)

1. D. R. Hartree, Proc. Cambridge Philos. Soc. 24, 89 (1928). 10.1017/S0305004100011919
2. V. Fock, Z. Phys. 61, 126 (1930). 10.1007/BF01340294
3. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
4. N. C. Handy, P. J. Knowles, and K. Somasundram, Theor. Chem. Acc. 68, 87 (1985). 10.1007/BF00698753
5. O. Christiansen, J. Olsen, P. Jrgensen, H. Koch, and P.-. Malmqvist, Chem. Phys. Lett. 261, 369 (1996). 10.1016/0009-2614(96)00974-8 (Pubitemid 126163433)
6. J. Olsen, P. Jrgensen, T. Helgaker, and O. Christiansen, J. Chem. Phys. 112, 9736 (2000). 10.1063/1.481611
7. P.-O. Lwdin, Phys. Rev. 97, 1474 (1955). 10.1103/PhysRev.97.1474
8. F. Coester, Nucl. Phys. 7, 421 (1958). 10.1016/0029-5582(58)90280-3
9. F. Coester and H. Kmmel, Nucl. Phys. 17, 477 (1960). 10.1016/0029- 5582(60)90140-1
10. J. ek, J. Chem. Phys. 45, 4256 (1966). 10.1063/1.1727484
11. R. J. Bartlett and J. Noga, Chem. Phys. Lett. 150, 29 (1988). 10.1016/0009-2614(88)80392-0
12. R. Ahlrichs, P. Scharf, and C. Ehrhardt, J. Chem. Phys. 82, 890 (1985). 10.1063/1.448517
13. H. P. Kelly, Phys. Rev. 134, A1450 (1964). 10.1103/PhysRev.134.A1450
14. W. Meyer, J. Chem. Phys. 58, 1017 (1973). 10.1063/1.1679283
15. P. Pulay and S. Sb, Chem. Phys. Lett. 117, 37 (1985). 10.1016/0009-2614(85)80400-0
16. R. Ahlrichs, Comput. Phys. Commun. 17, 31 (1979). 10.1016/0010-4655(79) 90067-5
17. S. Koch and W. Kutzelnigg, Theor. Chim. Acta 59, 387 (1981). 10.1007/BF02402402
18. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974). 10.1002/qua.560080106
19. M. Nooijen and R. J. LeRoy, J. Mol. Struct.: THEOCHEM 768, 25 (2006). 10.1016/j.theochem.2006.05.017
20. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 113, 8873 (2000). 10.1063/1.1319643 (Pubitemid 32033352)
21. P.-D. Fan, K. Kowalski, and P. Piecuch, Mol. Phys. 103, 2191 (2005). 10.1080/00268970500131595 (Pubitemid 41647956)
22. B. Cooper and P. J. Knowles, J. Chem. Phys. 133, 234102 (2010). 10.1063/1.3520564
23. P. G. Szalay, M. Nooijen, and R. J. Bartlett, J. Chem. Phys. 103, 281 (1995). 10.1063/1.469641
24. E. Merzbacher, Quantum Mechanics, 2nd ed. (Wiley, New York, 1970).
25. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics (Cambridge University Press, Cambridge, England, 2009).
26. W. Kutzelnigg, Theo. Chim. Acta 80, 349 (1991). 10.1007/BF01117418
27. J. Arponen, Ann. Phys. (N.Y.) 151, 311 (1983). 10.1016/0003-4916(83) 90284-1
28. P. J. Knowles and B. Cooper, J. Chem. Phys. 133, 224106 (2010). 10.1063/1.3507876
29. L. M.J. Huntington and M. Nooijen, J. Chem. Phys. 133, 184109 (2010). 10.1063/1.3494113
30. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989). 10.1016/0009-2614(89)85013-4
31. C. Kollmar and A. Heelmann, Theor. Chem. Acc. 127, 311 (2009). 10.1007/s00214-009-0719-5
32. L. Adamowicz, W. D. Laidig, and R. J. Bartlett, Int. J. Quantum Chem., Symp. 18, 245 (1984). 10.1002/qua.560260825
33. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992). 10.1016/0009-2614(92)86093-W
34. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schtz, MOLPRO, version 2010.2, a package of ab initio programs (2011), see http://www.molpro. net.
35. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
36. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
37. T. H. Dunning Jr, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
38. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 3, 569 (2007). 10.1021/ct600281g
39. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009). 10.1021/ct800568m
40. M. Kllay and P. R. Surjn, J. Chem. Phys. 115, 2945 (2001); 10.1063/1.1383290 (Pubitemid 32796736)
41. see also http://www.mrcc.hu.
42. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569