A small optimal Complete Active Space (CAS) for Multiconfigurational Spin Tensor Electron Propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane

Journal of Chemical Physics

Volumn 107, Issue 13, 1997, Pages 5088-5093

  Heryadi, Dodi ^a   Jones, Christopher T ^a   Yeager, Danny L ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000598365     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474871     Document Type: Article

References (29)

1. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academie, London, 1973).
2. P. Jørgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981).
3. J. Simons, Annu. Rev. Phys. Chem. 28, 15 (1977).
4. C. W. McCurdy, T. Rescigno, D. L. Yeager, and V. McKoy, in Methods of Electronic Structure, edited by H. F. Schaefer III (Plenum, New York, 1977).
5. L. S. Cederbaum, G. Hohlneicher, and W. von Niessen, Chem. Phys. Lett. 18, 503 (1973).
6. L. S. Cederbaum, W. Domcke, J. Schirmer, and W. von Niessen, Adv. Chem. Phys. 65, 115 (1986).
7. J. Oddershede, Adv. Quantum Chem. 11, 257 (1978).
8. J. Oddershede, P. Jørgensen, and D. L. Yeager, Comput. Phys. Rep. 2, 33 (1984).
9. J. Oddershede, Adv. Chem. Phys. 69, 201 (1987).
10. G. Born and Y. Öhrn, Adv. Quantum Chem. 13, 1 (1981).
11. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
12. J. V. Ortiz, R. Basu, and Y. Öhrn, Chem. Phys. Lett. 103, 29 (1983).
13. J. T. Golab and D. L. Yeager, J. Chem. Phys. 87, 2925 (1987).
14. J. A. Nichols, D. L. Yeager, and P. Jörgensen, J. Chem. Phys. 80, 293 (1984).
15. D. L. Yeager, in Applied Many-Body Methods in Spectroscopy and Electronic Structure, edited by D. Mukherjee (Plenum, New York, 1992).
16. D. L. Yeager, J. A. Nichols, and J. T. Golab, J. Chem. Phys. 97, 8841 (1992).
17. D. L. Yeager, J. A. Nichols, and J. T. Golab, J. Chem. Phys. 98, 8790 (1993).
18. J. A. Nichols, D. Heryadi, D. L. Yeager, and J. T. Golab, J. Chem. Phys. 100, 2947 (1994).
19. D. L. Yeager, J. A. Nichols, and J. T. Golab, J. Chem. Phys. 100, 6514 (1994).
20. D. Heryadi, D. L. Yeager, J. T. Golab, and J. A. Nichols, J. Chem. Phys. 102, 9444 (1995).
21. D. Heryadi, D. L. Yeager, J. T. Golab, and J. A. Nichols, Theor. Chim. Acta 90, 273 (1995).
22. D. L. Yeager, J. Chem. Phys. 105, 8170 (1996).
23. A. J. McKellar, D. L. Yeager, J. A. Nichols, and J. T. Golab, J. Chem. Phys. 105, 9927 (1996).
24. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
25. L. S. Cederbaum, W. Domcke, J. Schirmer, W. Von Niessen, G. H. F. Diercksen, and W. P. Kraemer, J. Chem. Phys. 69, 1591 (1978).
26. R. C. Morrison and G. Liu, J. Comput. Chem. 8, 1004 (1992).
27. G. Bierri and L. Asbrink, J. Electron. Spectrosc. Relat. Phenom. 20, 149 (1980).
28. K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules (Halsted, New York, 1981).
29. J. V. Ortiz, Int. J. Quantum Chem. Quantum Chem. Symp. 29, 331 (1995).