The not-so-peculiar case of calcium oxide: A weakness in atomic natural orbital basis sets for calcium

Molecular Physics

Volumn 98, Issue 16, 2000, Pages 1227-1231

  Wesolowski, Steven S ^a   Valeev, Edward F ^a   King, Rollin A ^a   Baranovski, Victor ^a   Schaefer III, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCIUM; CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULES;

ATOMIC NATURAL ORBITAL; ATOMIC PROPERTIES; BOND LENGTH; ENERGETICS; MOLECULAR PROPERTIES;

LIME;

EID: 0034692158     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970050080582     Document Type: Article

References (30)

1. Petrie, S., and Radom, L., 1999, Intl. J. Mass Spectrom, 192, 173.
2. Treboux, G., Kanzaki, N., Onuma, K., and Ito, A., 1999, J. phys. Chem. A, 103, 8118.
3. McCarthy, W. J., Smith, D., Adamowicz, L., Saint-Martin, H., and Ortega-Blake, I., 1998, J. Amer. chem. Soc., 120, 6113.
4. Nanbu, S., Minamino, S., and Aoyagi, M., 1997, J. chem. Phys., 106, 8073.
5. Watanabe, H., and Iwata, S., 1997, J. phys. Chem. A. 101, 487.
6. Leininger, T., and Jeung, G. H., 1995, J. chem. Phys., 103, 3942.
7. Kaupp, M., and von Rague Schleyer, P., 1992, J. phys. Chem. 96, 7316.
8. Lee, T. J. Rendell, A. P., and Taylor, P. R., 1992, Theoret. chim. Acta, 83, 165.
9. Wilson, A. K., Woon, D. E., Peterson, K. A., and Dunning, Jr., T. H., 1999, J. chem. Phys., 110, 7667.
10. Almof, J., and Taylor, P. R., 1987, J. chem. Phys., 86, 4070.
11. Pierloot, K., Dumez, B., Widmark, P., and Roos, B. O., 1995, Theoret. chim. Acta, 90, 87.
12. Schafer, A., Horn, H., and Ahlrichs, R., 1992, J. chem. Phys., 97, 2571.
13. Blaudeau, J., McGrath, M. P., Curtiss, L. A., and Radom, L., 1997, J. chem. Phys., 107, 5016.
14. Pettersson, L. G. M., Siegbahn, P. E. M., and Ismail, S., 1983, Chem. Phys., 82, 355.
15. Partridge, H., Bauschlicher, C. W., Walsch, S. P., and Liu, B., 1983, J. chem. Phys., 79, 1866.
16. Stanton, J. F., Gauss, J., Lauderdale, W. J., Watts, J. D., and Bartlett, R. J., Aces II. The package also contains modified versions of the Molecule Gaussian integral program of J. Almlöf and P. R. Taylor written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the Props property evaluation integral code of P. R. Taylor.
17. Huber, K. P., and Herzberg, G., 1979, Molecular Spectra and Molecular Structures, Vol. IV, Constants of Diatomic Molecules (New York: Van Nostrand).
18. Schulz, A., Smith, B. J., and Radom, L., 1999, J. phys. Chem. A, 103, 7522.
19. Monkhorst, H. J., 1977, Int. J. Quantum Chem. Symp., 11, 421.
20. Mukherjee, D., and Mukherjee, P. K., 1979, Chem. Phys., 39, 325.
21. Emrich, K., 1981, Nucl. Phys. A, 351, 379.
22. Ghosh, S. and Mhukherjee, D., 1984, Proc. Indian Acad. Sci., Chem. Sci., 93, 947.
23. Sekino, H., and Bartlett, R. J., 1984, Intl. J. Quantum Symp., 18, 255.
24. Stanton, J. F., and Bartlett, R. J., 1993, J. chem. Phys., 98, 7029.
25. Moore, C. E., 1971, Atomic Energy Levels, National Standard Reference Data Series, Vol. 35 (Washington, DC: US GPO).
26. England, W. B., 1980, Chem. Phys., 53, 1.
27. Diffenderfer, R. N., and Yarkony, D. R., 1982, J. chem. Phys., 77, 5573.
28. Pettersson, L. G. M., 1991, Chem. Phys. Lett., 180, 365.
29. France, M. R., Pullins, S. H., and Duncan, M. A., 1998, J. chem. Phys., 108, 7049.
30. France, M. R., Pullins, S. H., and Duncan, M. A., 1998, J. chem. Phys., 109, 8842.