Basis sets for transition metals: Optimized outer p functions

Journal of Computational Chemistry

Volumn 17, Issue 11, 1996, Pages 1359-1370

  Couty, Marc ^a   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; METAL COMPLEXES; TRANSITION METAL COMPOUNDS;

BASIS SETS; DIFFUSE COMPONENTS; DIFFUSE FUNCTIONS; GROUND STATE CONFIGURATION; P-FUNCTION; SATISFACTORY SOLUTIONS; STANDARD BASIS;

TRANSITION METALS;

EID: 0345566667     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199608)17:11<1359::AID-JCC9>3.3.CO;2-Z     Document Type: Article

References (23)

1. (a) L. Fernandez-Pacios and P. A. Christiansen, J. Chem. Phys., 82, 2664 (1985);
2. (b) M. M. Hurley, L. Fernandez-Pacios, P. A. Christiansen, R. B. Ross, and W. C. Ermler, J. Chem. Phys., 84, 6840 (1986);
3. (c) L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler, J. Chem. Phys., 87, 2812 (1987);
4. (d) R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen, J. Chem. Phys., 93, 6654 (1990);
5. (e) R. B. Ross, S. Gayen, and W. C. Ermler, J. Chem. Phys., 100, 8145 (1994);
6. (f) W. C. Ermler, R. B. Ross, and P. A. Christiansen, Int. J. Quant. Chem., 40, 829 (1991).
7. (a) P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 270 (1985);
8. (b) W. R. Wadt and P. J. Hay, J. Chem. Phys., 82, 284 (1985);
9. (c) P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 299 (1985).
10. (a) W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys., 81, 6026 (1984);
11. (b) W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem., 70, 612 (1992).
12. M. Dolg, U-Wedig, H. Stoll, and H. Preuss, J. Chem. Phys., 86, 866 (1987).
13. O. Gropen and K. Faegri, Theor. Chim. Acta, 87, 267 (1994).
14. (a) M. Coury, Ph.D. Thesis, Université de Paris (Orsay) (1993);
15. (b) M. Couty and B. Lévy, Int. J. Quant. Chem., 52, 59 (1994).
16. B. Lévy, Int. J. Quant. Chem., 4, 297 (1970).
17. Z. Lin and M. B. Hall, J. Am. Chem. Soc., 114, 2928 (1992).
18. C. Simpson, M. B. Hall, and M. F. Guest, J. Am. Chem. Soc., 113, 2898 (1991).
19. T. H. Dunning, Jr., J. Chem. Phys., 55, 716 (1971).
20. M. Dupuis, D. Spangler, and J. Wendolowsli, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS);
21. M. F. Guest, P. Tantucci, R. J. Harrison, J. Kendrick, J. H. Van Lenthe, K. Schoeffel, and P. Sherwood, GAMESS-UK, CFS Ltd. (1993).
22. GAUSSIAN94 revision B1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Ciolowski, 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. G. Fox, J. S. Binkley, D. F. Defrees, J. Bajer, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA (1995).
23. V. Jones, G. Frenking, and M. T. Reetz, J. Comput. Chem., 13, 919 (1992).