Quadratic coupled-cluster doubles: Implementation and assessment of perfect pairing optimized geometries

Journal of Physical Chemistry B

Volumn 106, Issue 33, 2002, Pages 8070-8077

  Byrd, Edward F C ^a   Van Voorhis, Troy ^a,b   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; CHEMICAL BONDS; HYDROGEN; MOLECULES; OPTIMIZATION;

COUPLED-CLUSTER THEORY (CCT);

MOLECULAR DYNAMICS;

EID: 0037158943     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020255u     Document Type: Article

References (33)

1. Bartlett, R.J. Coupled-Cluster Theory: An Overview of Recent Developments. In Modern Electronic Structure Theory, Part II; Yarkony, D.R., Ed.; World Scientific: Singapore, 1995; pp 1047-1131.
2. Paldus, J.; Li, X. A Critical Assessment of the Coupled Cluster Method in Quantum Chemistry. In Advances in Chemical Physics; Prigogine, I., Rice, S.A., Eds.; Wiley: New York, 1999; Vol. 110, pp 1-175.
3. Lee, T.J.; Scuseria, G.E. Achieving Chemical Accuracy with Coupled-Cluster Theory. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S.R., Ed.; Understanding Chemical Reactivity, Vol. 13; Kluwer Academic: Dordrecht, 1995; pp 47-108.
4. Purvis, G.D.; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910.
5. Scuseria, G.E.; Scheiner, A.C.; Lee, T.J.; Rice, J.E.; Schaefer, H.F., III. J. Chem. Phys. 1987, 86, 2881.
6. Rittby, M.; Bartlett, R.J. J. Phys. Chem. 1988, 92, 3033.
7. Stanton, J.F.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1992, 97, 5554.
8. Barnes, L.A.; Lindh, R. Chem. Phys. Lett. 1994, 223, 207.
9. Bartlett, R.J.; Stanton, J.F. Applications of Post-Hartree-Fock Methods: A Tutorial. In Reviews in Computational Chemistry; Lipkowitz, K.B., Boyd, D.B., Eds.; VCH Publishers: New York, 1994; Vol. 5, pp 65-169.
10. Crawford, T.D.; Stanton, J.F.; Allen, W.D.; Schaefer, H.F., III. J. Chem. Phys. 1997, 24, 10626.
11. Scuseria, G.E.; Schaefer, H.F., III. Chem. Phys. Lett. 1987, 142, 354.
12. Sherrill, C.D.; Krylov, A.I.; Byrd, E.F.C.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 4171.
13. Krylov, A.I.; Sherrill, C.D.; Byrd, E.F.C.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 10669.
14. Van Voorhis, T.; Head-Gordon, M. J. Chem. Phys. 2000, 113, 8873.
15. Van Voorhis, T.; Head-Gordon, M. Chem. Phys. Lett. 2000, 330, 585.
16. Arponen, J. Ann. Phys. 1983, 151, 311.
17. Arponen, J.S.; Bishop, R.F.; Pajanne, E. Phys. Rev. A 1987, 36, 2519.
18. Wang, Y.; Poirier, R.A. J. Mol. Struct. 1995, 340, 1.
19. Linder, D.P.; Duan, X.; Page, M. J. Chem. Phys. 1996, 104, 6298.
20. Kobayashi, Y.; Kamiya, M.; Hirao, K. Chem. Phys. Lett. 2000, 319, 695.
21. Chuang, Y.; Coitino, E.L.; Truhlar, D.G. J. Phys. Chem. A 2000, 104, 446.
22. Pulay, P. Chem. Phys. Lett. 1980, 73, 393.
23. Cullen, J.M. Chem. Phys. 1996, 202, 217.
24. Voorhis, T.V.; Head-Gordon, M. Chem. Phys. Lett. 2000, 317, 575.
25. Voorhis, T.V.; Head-Gordon, M. J. Chem. Phys. 2001, 115, 7814.
26. Bobrowicz, F.B.; Goddard, W.A. Methods of Electronic Structure Theory, 3rd ed.; Schaefer, H.F., III, Ed.; Plenum Press: New York, 1977.
27. Francl, M.M.; Petro, W.J.; Hehre, W.J.; Binkley, J.S.; Gordon, M.S.; DeFrees, D.J.; Pople, J.A. J. Chem. Phys. 1982, 77, 3654.
28. Hariharan, P.C.; Pople, J.A. Theor. Chim. Acta 1973, 28, 213.
29. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A. J. Chem. Phys. 1980, 72, 650.
30. Gill, P.M.W.; Johnson, B.G.; Pople, J.A.; Frisch, M. J. Chem. Phys. Lett. 1992, 197, 499.
31. Kong, J.; White, C.A.; Krylov, A.I.; Sherrill, C.D.; Adamson, R.D.; Furlani, T.R.; Lee, M.S.; Lee, A.M.; Gwaltney, S.R.; Adams, T.R.; Ochsenfeld, C.; Gilbert, A.T.B.; Kedziora, G.S.; Rassolov, V.A.; Maurice, D.R.; Nair, N.; Shao, Y.H.; Besley, N.A.; Maslen, P.E.; Dombroski, J.P.; Daschel, H.; Zhang, W.M.; Korambath, P.P.; Baker, J.; Byrd, E.F.C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C.P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B.G.; Gill, P.M.W.; Head-Gordon, M.; Pople, J.A. J. Comput. Chem. 2000, 21, 1532.
32. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
33. Gwaltney, S.R.; Byrd, E.F.C.; Van Voorhis, T.; Head-Gordon, M. Chem. Phys. Lett. 2002, 353, 359.