Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations

Journal of Chemical Physics

Volumn 122, Issue 15, 2005, Pages

  Bomble, Yannick J ^a   Saeh, Jamal C ^a   Stanton, John F ^a   Szalay, Ṕter G ^b   Kállay, Mihály ^c   Gauss, Jürgen ^d  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^d JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMIC CORRELATION; IONIZATION POTENTIALS; MOLECULAR ORBITAL CONFIGURATIONS; QUANTUM-CHEMICAL METHODS;

ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; FREE RADICALS; HAMILTONIANS; IONS; POTENTIAL ENERGY; QUANTUM THEORY;

IONIZATION;

EID: 20844438975     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1884600     Document Type: Article

References (42)

1. L. Farnell, J. A. Pople, and L. Radom, J. Phys. Chem. 87, 79 (1983).
2. U. Kaldor, Chem. Phys. Lett. 185, 131 (1991).
3. E. R. Davidson and W. T. Borden, J. Phys. Chem. 87, 4783 (1983).
4. J. F. Stanton and J. Gauss, Adv. Chem. Phys. 125, 101 (2003).
5. J. F. Stanton, J. Chem. Phys. 115, 10382 (2001).
6. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
7. R. J. Bartlett and J. F. Stanton, Rev. Comput. Chem. 5, 65 (1994).
8. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 55 (1992).
9. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. 48, 15 (1993).
10. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
11. J. F. Stanton and J. Gauss, J. Chem. Phys. 111, 8785 (1999).
12. M. Musial, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 118, 1128 (2003).
13. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
14. J. F. Stanton and J. Gauss, Theor. Chim. Acta 93, 303 (1996).
15. J. C. Saeh and J. F. Stanton, J. Chem. Phys. 111, 8275 (1999).
16. J. F. Stanton and J. Gauss, J. Chem. Phys. 111, 8785 (1999).
17. J. Noga, R. J. Bartlett, and M. Urban, Chem. Phys. Lett. 134, 126 (1987).
18. H. Koch, O. Christiansen, P. Jørgensen, A. M. S. de Meras, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997).
19. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
20. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
21. K. W. Sattelmeyer, J. F. Stanton, J. Olsen, and J. Gauss, Chem. Phys. Lett. 347, 499 (2001).
22. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995).
23. K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246 (1982).
24. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
25. S. A. Kucharski and R. J. Bartlett, Adv. Quantum Chem. 18, 281 (1986).
26. T. D. Crawford and H. F. Schaefer, in Reviews of Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boys, (VCH, New York, 1999), Vol. x, p. 33.
27. M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004).
28. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
29. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
30. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).
31. P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 103, 3600 (1995).
32. M. Kállay and P. R. Surján, J. Chem. Phys. 115, 2945 (2001).
33. M. Kállay, J. Gauss, and P. G. Szalay, J. Chem. Phys. 119, 2991, (2003).
34. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992).
35. H. Lischka, R. Shepard, I. Shavitt, COLUMBUS, an ab initio electronic structure program, release 5.8., 2001.
36. H. Lischka, R. Shepard, R. Pitzer, Phys. Chem. Chem. Phys. 3, 664 (2001).
37. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
38. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. 114, 10638 (2001).
39. J. F. Stanton, Chem. Phys. Lett. 237, 20 (1995).
40. J. Gauss and J. F. Stanton, Phys. Chem. Chem. Phys. 2, 2047 (2000).
41. T. D. Crawford and J. F. Stanton, J. Chem. Phys. 112, 7873 (2000).
42. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 328, 459 (2000).