Kramers' unrestricted Hartree-Fock and second-order Møller-Plesset perturbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH3I

International Journal of Quantum Chemistry

Volumn 66, Issue 1, 1998, Pages 91-98

  Kim, Yong Suk ^a   Lee, Sang Yeon ^a   Oh, Won Seok ^a   Park, B O Hyun ^a   Han, Young Kyu ^a   Park, S U Jin ^a   Lee, Yoon Sup ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002663562     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)66:1<91::AID-QUA7>3.0.CO;2-V     Document Type: Article

References (32)

1. P. Pyykkõ, Chem. Rev. 88, 563 (1968).
2. W. H. E. Schwarz, in Theoretical Models of Chemical Bonding, Z. Maksic, Ed. (Springer, Berlin/Heidelberg/New York, 1990).
3. M. Krauss and W. J. Stevens, Annu. Rev. Phys. Chem. 35, 357 (1984).
4. P. A. Christiansen, W. C Ermler, and K. S. Pitzer, Annu. Rev. Phys. Chem. 36, 407 (1985).
5. W. C. Ermler, R. B. Ross, and P. A. Christiansen, Adv. Quantum Chem. 19, 139 (1988).
6. K. Balasubramian and K. S. Pilzer, Adv. Phys. Chem. 87, 287 (1987).
7. W. C Ermler, Y. S. Lee, P. A. Christiansen, and K. S. Pitzer, Chem. Phys. Lett 81, 70 (1981).
8. S. Y. Lee and Y. S. Lee, J. Comp. Chem. 13, 595 (1992).
9. P. Hafner and W. H. E. Schwarz, Chem. Phys. Lett 65, 537 (1979).
10. P. Hafner, J. Phys. B 13, 3297 (1980).
11. Y. S. Lee, W. C. Ermler, and K. S. Pitzer, J. Chem. Phys. 73, 360 (1980).
12. S. Y. Lee and Y. S. Lee, Chem. Phys. Lett. 187, 302 (1991).
13. P. J. Hay, W. P. Wadt, L. R. Kahn, R. C. Raffenetti, and D. H. Phillips, J. Chem. Phys. 71, 1767 (1979).
14. S. Yabushita and K. Morokuma, Chem. Phys. Lett. 30, 517 (1988).
15. Y. Amatatsu, K. Morokuma, and S. Yabushita, J. Chem. Phys. 94, 4858 (1991).
16. P. A. Christiansen, K. Balasubramanian, and K. S. Pitzer, J. Chem. Phys. 76, 5087 (1982).
17. C. Teichteil, M. Pelissier, and F. Spiegelmann, Chem. Phys. 81, 273 (1983).
18. D. R. Yarkony, J. Chem. Phys. 86, 1642 (1987).
19. A. Messiah, Quantum Mechanics (North-Holland, Amsterdam, 1963).
20. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
21. C. Möller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
22. R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J. G. Zhao, Int J. Quantum Chem. Symp. 22, 149 (1988).
23. R. M. Pitzer and N. W. Winter, Int. J. Quantum Chem. 40, 773 (1991).
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. AlLaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Revision B,2 (Gaussian, Inc., Pittsburgh, PA, 1995).
25. L. F. Pacios and P. A. Christiansen, J. Chem. Phys. 82, 2664 (1985).
26. M. M. Hurley, L. F. Pacios, and P. A. Christiansen, J. Chem. Phys. 84, 6840 (1986).
27. L. A. Lajohn, P. A. Christiansen, and R. B. Ross, J. Chem. Phys. 87, 2812 (1987).
28. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. Lajohn. and P. A. Christiansen. J. Chem. Phys. 93, 6654 (1990).
29. W. C Ermler, R. B. Ross, and P. A. Christiansen, Int. J. Quantum Chem. 40, 829 (1991).
30. C. S. Nash. B. E. Bursten, and W. C. Ermler, J. Chem. Phys. 106, 5133 (1997).
31. S. Huzinaga, Ed., Gaussian Basis Sets for Molecular Calculations (Elsevier, New York, 1984).
32. F. B. van Duijneveldt, IBM Research Report 945 (1971).