An improved 6-31G* basis set for first-row transition metals

Journal of Chemical Physics

Volumn 118, Issue 17, 2003, Pages 7775-7783

  Mitin, Alexander V ^a   Baker, Jon ^a,b   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b Parallel Quantum Solutions   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; CHEMICAL MODIFICATION; COBALT; COMPUTER SIMULATION; COPPER; CURRENT DENSITY; ELECTRON ENERGY LEVELS; IONIZATION; NICKEL; POSITIVE IONS; SCANDIUM;

DENSITY FUNCTIONAL THEORY; FIRST-ROW TRANSITION METALS; SPLIT-VALENCE BASIS SETS;

TRANSITION METALS;

EID: 0037838966     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1563619     Document Type: Article

References (50)

1. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
2. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
3. J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975).
4. J. S. Binkley and J. A. Pople, J. Chem. Phys. 66, 879 (1977).
5. M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
6. P.C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
7. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
8. K. D. Dobbs and W. J. Hehre, J. Comput. Chem. 7, 359 (1986).
9. K. D. Dobbs and W. J. Hehre, J. Comput. Chem. 8, 861 (1987).
10. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
11. V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).
12. V. A. Rassolov, M. A. Ratner, J. A. Pople, P. C. Redfern, and L. A. Curtiss, J. Comput. Chem. 22, 976 (2001).
13. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
14. J. Baker and P. Pulay, J. Chem. Phys. 117, 1441 (2002).
15. N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001).
16. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 339 (1980).
17. C. C. J. Roothaan and P. S. Bagus, in Methods in Computational Physics, edited by B. Alder, S. Fernbach, and M. Rotenberg (Academic, New York, 1963), Vol. 2, pp. 47-94.
18. G. L. Mali and J. P. Olive, J. Chem. Phys. 43, 861 (1965).
19. B. Roos, C. Salez, A. Veillard, and E. Clementi, IBM Technical Report RJ518, San Jose, CA, 1968.
20. A. V. Mitin, G. Hirsch, and R. J. Buenker, J. Mol. Struct.: Theochem 362, 283 (1996).
21. A. V. Mitin, G. Hirsch, and R. J. Buenker, Chem. Phys. Lett. 259, 151 (1996).
22. A. V. Mitin, G. Hirsch, and R. J. Buenker, J. Comput. Chem. 18, 1200 (1997).
23. Parallel Quantum Solutions, Fayetteville, Arkansas; http://www.pqs-chem.com; sales@pqs-chem.com
24. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
25. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
26. M. J. Frisch, Æ. Frisch, and J. B. Foresman, Gaussian 94 User's Reference, Pittsburgh, PA, 1994, p. 61.
27. J. Baker, A. Scheiner, and J. Andzelm, Chem. Phys. Lett. 216, 380 (1993).
28. O. Gunnarson and R. O. Jones, Phys. Rev. B 31, 7588 (1985).
29. T. Ziegler and J. Li, Can. J. Chem. 72, 783 (1994).
30. M. C. Holthausen, M. Mohr, and W. Koch, Chem. Phys. Lett. 240, 245 (1995).
31. D. B. Grotjahn, M. A. Brewster, and L. M. Ziurys, J. Am. Chem. Soc. 124, 5895 (2002).
32. V. Barone and C. Adamo, Int. J. Quantum Chem. 61, 443 (1997).
33. E. A. Carter and W. A. Goddard III, J. Phys. Chem. 92, 5679 (1988).
34. C. W. Bauschlicher and S. R. Langhoff, Chem. Phys. Lett. 145, 205 (1988).
35. R. S. Ram and P. F. Bernath, J. Chem. Phys. 105, 2668 (1996).
36. S. Yanagisawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 112, 545 (2000).
37. C. E. Moore, Ionization Potential and Ionization from the Analysis of Optical Spectra, Natl. Bur. Stand. Ref. Data Ser. Circ.#34 (USGPO, Washington, D.C., 1970).
38. C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. Ref. Data Ser. Circ. #467 (USGPO, Washington D.C., 1949).
39. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
40. O. Launila and B. Lindgren, J. Chem. Phys. 104, 6418 (1996).
41. J. H. Callomon, E. Hirita, K. Kuchitsu, W. J. Lafferty, A. G. Maki, and C. S. Pote, Structure Data on Free Polyatomic Molecules, Landolt-Börnstein, New Series, Group II, Vol. 7 (Springer, Berlin, 1976).
42. A. Almenningen, S. Samdal, and D. Christen, J. Mol. Struct. 48, 69 (1978).
43. M. Bencheikh, R. Koivisto, O. Launila, and J. P. Flament, J. Chem. Phys. 106, 6231 (1997).
44. CRC Handbook of Chemistry and Physics, 78th ed., edited by D. R. Linde (CRC, Boca Raton, FL, 1997).
45. B. Beagley and D. G. Schmidling, J. Mol. Struct. 22, 466 (1974).
46. L. Hedberg, T. Ijima, and K. Hedberg, J. Chem. Phys. 70, 3224 (1979).
47. C. J. Whitham, H. Ozeki, and S. Saito, J. Chem. Phys. 112, 641 (2000).
48. R. J. H. Clark, B. K. Hunter, and D. M. Rippon, Inorg. Chem. 11, 56 (1972).
49. R. J. H. Clark and P. D. Mitchell, J. Chem. Soc. Dalton Trans. 1972, 2429.
50. L. H. Jones, R. S. McDowell, and M. Goldblatt, J. Chem. Phys. 48, 2663 (1968).