Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2

Journal of Chemical Physics

Volumn 113, Issue 16, 2000, Pages 6677-6686

  Larsen, Helena ^a   Olsen, Jeppe ^a   Jørgensen, Poul ^a   Christiansen, Ove ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; ITERATIVE METHODS; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SPECTROSCOPY;

ADIABATIC EXCITATION ENERGIES; CONFIGURATION INTERACTION; EQUILIBRIUM BOND LENGTH; HARMONIC FREQUENCIES;

NITROGEN;

EID: 0034295254     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1311294     Document Type: Article

References (43)

1. E. R. Davidson and A. A. Jarzecki, Chem. Phys. Lett. 285, 155 (1998).
2. O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998).
3. H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1995).
4. O. Christiansen, H. Koch. P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996).
5. J. F. Stanton, J. Chem. Phys. 99, 8840 (1993).
6. J. F. Stanton and J. Gauss, Theor. Chim. Acta 91, 267 (1995).
7. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (1998).
8. O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998).
9. J. F. Stanton and J. Gauss, J. Chem. Phys. 104, 9859 (1996).
10. O. Christiansen, J. Gauss, P. Jørgensen, and J. F. Stanton, J. Chem. Phys. 111, 525 (1999).
11. C. Van Caillie and R. D. Amos, Chem. Phys. Lett. 317, 159 (2000), and references therein.
12. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
13. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
14. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
15. H. Koch, O. Christiansen, P. Jørgensen, A. Sanchez de Meras, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997).
16. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
17. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
18. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
19. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 1451 (1996).
20. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995). [See also the discussion in Ref. 19 for a comparison with CCSDR(3)].
21. P. R. Taylor, "Accurate calculations and calibration," in Lecture Notes in Quantum Chemistry, European Summer School in Quantum Chemistry, edited by B. O. Roos (Springer, New York, 1992).
22. H. F. Schaefer III, J. R. Russel Thomas, Y. Yamaguchi, B. J. Deleeuw, and G. Vacek, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995).
23. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
24. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
25. T. H. Dunning, Jr., K. A. Peterson, and D. E. Woon, in Encyclopedia of Computational Chemistry, edited by Paul von Ragué Schleyer (Wiley, London, 1998).
26. D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998).
27. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 108, 676 (1998).
28. V. Kellö, A. J. Sadlej, and K. Faegri, J. Chem. Phys. 108, 2056 (1998).
29. L. Visscher, T. Enevoldsen, T. Saue, and J. Oddershede, J. Chem. Phys. 109, 9677 (1998).
30. N. Pernpointner, P. Schwerdtfeger, and B. A. Hess, J. Chem. Phys. 108, 6739 (1998).
31. A. Halkier, H. Larsen, J. Olsen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 110, 734 (1999).
32. J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon, J. Chem. Phys. 103, 4160 (1995).
33. M. Pecul, M. Jaszunski, H. Larsen, and P. Jørgensen, J. Chem. Phys. 112, 3671 (2000).
34. C. W. Bauschlicher and S. R. Langhoff, J. Chem. Phys. 86, 5595 (1987).
35. E. Rossi, G. I. Bendazzoli, S. Evangelisti, and D. Maynau, Chem. Phys. Lett. 310, 530 (1999).
36. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
37. LUCIA, a full CI, restricted active space program by J. Olsen, Aarhus, with contributions from H. Larsen.
38. An electronic structure program, Release 1.0 (1997) written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen et al.
39. I. Mills, T. Cvitas, K. Homann, N. Kallay, and K. Kuchitsu, Quantities, Units and Symbols in Physical Chemistry, IUPAC, 2nd ed. (Blackwell Science, Oxford, 1988).
40. T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
41. C. E. Moore, Atomic Energy Levels (United States Department of Commerce and National Bureau of Standards, Washington, 1949). Vol. 1.
42. J. Oddershede, N. E. Grüner, and G. H. F. Diercksen, Chem. Phys. 97, 303 (1985).
43. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).