Reduced multireference coupled cluster method IV: Open-shell systems

Molecular Physics

Volumn 98, Issue 16, 2000, Pages 1185-1199

  Li, Xiangzhu ^a   Paldus, Josef ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; ELECTRONIC STRUCTURE; ERRORS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NUMERICAL METHODS; PHASE EQUILIBRIA; ROTATION;

HIGH SPIN OPEN SHELL SYSTEMS; MULTIPLY BONDED DIATOMICS; REFERENCE MULTIREFERENCE COUPLED CLUSTER METHOD WITH SINGLE AND DOUBLES; UNITARY GROUP BASED COUPLED CLUSTER THEORY; VIBRATIONAL FREQUENCIES;

ELECTRON ENERGY LEVELS;

EID: 0034692148     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970050080546     Document Type: Article

References (30)

1. Paldus, J., and Li, X., 1999, Adv. chem. Phys., 110, 1
2. Li, X., and Paldus, J., 1997, J. chem. Phys., 107, 6257.
3. Li, X., and Paldus, J., 1998, J. chem. Phys., 108, 637.
4. Li, X., and Paldus, J., 1998, Chem. Phys. Lett., 286, 145.
5. Paldus, J., Čížek, J., and Takahashi, M., 1984, Phys. Rev. A, 30, 2193.
6. Piecuch, P., Tobola, R., and Paldus, J., 1996, Phys. Rev. A, 54, 1210.
7. Paldus, J., and Planelles, J., 1994, Theoret. chim. Acta, 89, 13.
8. Planelles, J., Paldus, J., and Li, X., 1994, Theoret. chim. Acta, 89, 33, 59.
9. Stolarczyk, L. Z., 1994, Chem. Phys. Lett., 217, 1.
10. Li, X., Peris, G., Planelles, J., Rajadell, F., and Paldus, J., 1997, J. chem. Phys., 107, 90.
11. Peris, G., Rajadell, F., Li, X., Planelles, J., and Paldus, J., 1998, Molec. Phys., 94, 235.
12. Li, X., and Paldus, J., 1999, J. chem. Phys., 110, 2844.
13. Peris, G., Planelles, J., Malrieu, J.-P., and Paldus, J., 1999, J. chem. Phys., 110, 11708.
14. Li, X., and Paldus, J., 2000, Int. J. quantum Chem., in press.
15. Li, X., and Paldus, J., 1996, J. chem. Phys., 104, 9555.
16. Piecuch,P., Kucharski, S. A., and Bartlett, R. J., 1999, J. chem. Phys., 110, 6122.
17. Li, X., and Paldus, J., 1994, J. chem. Phys., 101, 8812.
18. Jeziorski, B., Paldus, J., and Jankowski, P., 1995, Intl J. quantum. Chem., 56, 129.
19. Dunning Jr., T. H., 1970, J. chem. Phys., 53, 2823.
20. Huzinaga, S., 1965, J. chem. Phys., 42, 1293.
21. Li, X., and Paldus, J., 1998, Molec. Phys., 94, 41.
22. Dupuis, M., Spangler, D., and Wendoloski, J. J., 1980, The gamess system of programs, Program QG01 (University of California, Berkeley, CA: National Resource for Computations in Chemistry, Software Catalog)
23. Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S. J., Windus, T. L., Dupuis, M., and Montgomery, J. A., 1993, J. comput. Chem., 14, 1347.
24. Frisch, M. J., Trucks, G. W., Head-Gordon, M., Gill, P. M. W., Wong, M. W., Foresman, J.B., Johnson, B. G., Schlegel, H. B., Robb, M. A., Replogle, E. S., Gomperts, R., Andres, J. L., Raghavachari, K., Binkley, J. S., Gonzalez, C., Martin, R. L., Fox, D. J., Defrees, D. J., Baker, J., Stewart, J. J. P., and Pople, J. A. 1992, Gaussian 92, Revision E2 (Pittsburgh, PA: Gaussian Inc.).
25. Dunning Jr., T. H., 1989, J. chem. Phys., 90, 1007.
26. Huber, K. P., and Herzberg, G., 1979, Molecular Spectra and Molecular Structure, Vol 4, Constants of Diatomic Molecules (New York: Van Nostrand Reinhold).
27. Sadlej, A. J., 1988, Collect. Czech. chem. Commun., 53, 1995
28. Sadlej, A. J., 1991, Theoret. chim. Acta, 79, 123.
29. Widmark, P. O., Malmqvist, P. A., and Roos, B. O., 1990, Theoret. chim. Acta, 77, 291.
30. Woon, D. E., and Dunning Jr., T. H., 1994, J. chem. Phys., 101, 8877 and references therein.