References
- Hellmann , H. 1935 . J. chem. Phys. , 3 : 61 – 61 . (b) Gombás, P., 1935, Z. Phys., 94, 473.
- Schwarz , W.H.E. 1990 . Theoretical Models of Chemical Bonding , Edited by: Maksić , Z.B. 593 – 593 . Berlin : Springer . Part 2
- Christiansen , P.A. , Ermler , W.C. and Pitzer , K.S. 1985 . Annu. Rev. phys. Chem. , 36 : 407 – 407 .
- Müller , W. , Flesch , J. and Meyer , W. 1984 . J. chem. Phys. , 80 : 3297 – 3297 . (b) Müller, W., and Meyer, W., 1984, J. chem. Phys., 80, 3311.
- Fuentealba , P. , Preuss , H. , Stoll , H. and Szentpály , L.v. 1982 . Chem. Phys. Lett. , 89 : 418 – 418 . (b) Christiansen, P. A., 1986, Chem. Phys. Lett., 127, 50; (c) Krauss, M., and Stevens, W. J., 1990, J. chem. Phys., 93, 4236; (d) Partridge, H., Bauschlicher, Jr., C. W., Pettersson, L. G. M., McLean, A. D., Liu, B., Yoshimine, M., and Komornicki, A., 1990, J. chem. Phys., 92, 5377; (e) Shirley, E. L., Mitá[sbreve], L., and Martin, R. M., 1991, Phys. Rev. B, 44, 3395; (f) Pettersson, L. G. M., and Åkeby, H., 1991, J. chem. Phys., 94, 2968; (g) Foucrault, M., Millié, Ph., and Daudey, J. P., 1992, J. chem. Phys., 96, 1257; (h) Shirley, E. L., and Martin, R. M., 1993, Phys. Rev. B, 47, 15413.
- Szentpály , L.v. , Fuentealba , P. , Preuss , H. and Stoll , H. 1982 . Chem. Phys. Lett. , 93 : 555 – 555 . (b) Fuentealba, P., Szentpály, L.v., Preuss, H., and Stoll, H., 1985, J. Phys. B, 18, 1287; (c) Igel-Mann, G., Stoll, H., and Preuss, H., 1988, Molec. Phys., 65, 1321; (d) Kaupp, M., Schleyer, P.v.R., Stoll, H., and Preuss, H., 1991, J. chem. Phys., 94, 1360; (e) Küchle, W., Dolg, M., Stoll, H., and Preuss, H., 1991, Molec. Phys., 74, 1245; (f) Bergner, A., Dolg, M., Küchle, W., Stoll, H., and Preuss, H., 1993, Molec. Phys., 80, 1431; (g) Nicklass, A., Dolg, M., Stoll, H., and Preuss, H., 1995, J. chem. Phys., 102, 8942.
- Steinbrenner , U. , Bergner , A. , Dolg , M. and Stoll , H. 1994 . Molec. Phys. , 82 : 3 – 3 .
- Schleyer , P.v.R. , Kaupp , M. , Hampel , F. , Bremer , M. and Mislow , K. 1992 . J. Amer. chem. Soc. , 114 : 6791 – 6791 .
- Wedig , U. , Dolg , M. and Stoll , H. 1986 . Quantum Chemistry: The Challenge of Transition Elements and Coordination Chemistry , NATO ASI Ser. C176 Edited by: Veillard , A. 79 – 79 . New York : Reidel . (b) Dolg, M., Wedig, U., Stoll, H., and Preuss, H., 1987, J. chem. Phys., 86, 866.
- Program MCHF77 Froese Fischer C. Comput. Phys. Commun. 1978 14 145 145 modified by M. Dolg for pseudopotential and relativistic calculations.
- Cowan , R.D. and Griffin , D.C. 1976 . J. opt. Soc. Am. , 66 : 1010 – 1010 . (b) Wood, J. H., and Boring, A. M., 1978, Phys. Rev. B, 18, 2701.
- Huzinaga , S. , ed. 1984 . Gaussian Basis Sets for Molecular Calculations, Physical Sciences Data 16 , 23 – 23 . Amsterdam : Elsevier . we used the same exponents for d and f polarization functions.
- Dunning , T.H. Jr. 1989 . J. chem. Phys. , 90 : 1007 – 1007 . Kendall, R. A., Dunning, Jr., T. H., and Harrison, R. J., 1992, J. chem. Phys., 96, 6796.
- MOLPRO Hampel C. Peterson K. Werner H.-J. Chem. Phys. Lett. 1992 190 1 1 Werner, H.-J., and Knowles, P. J., with contributions from Almlöf, J., Amos, R. D., Deegan, M. J. O., Elbert, S. T., Hampel, C., Meyer, W., Peterson, K., Pitzer, R., Stone, A. J., and Taylor, P. R.; (a) (b) Knowles, P. J., Hampel, C., and Werner, H.-J., 1993, J. chem. Phys., 99, 5219.
- Sadlej , A.J. 1991 . Theoret. Chim. Acta , 81 : 45 – 45 .
- Douglas , M. and Kroll , N.M. 1974 . Ann. Phys. , 82 : 89 – 89 . (b) Hess, B. A., 1986, Phys. Rev. A, 33, 3742; (c) Jansen, G., and Hess, B. A., 1989, Phys. Rev. A, 39, 6016; (d) Samzow, R., and Hess, B. A., 1991, Chem. Phys. Lett., 184, 491.
- Ahlrichs , R. , Bär , M. , Häser , M. , Horn , H. and Kölmel , C. 1989 . Chem. Phys. Lett. , 162 : 165 – 165 . Program system TURBOMOLE
- Boys , S.F. and Bernardi , F. 1970 . Molec. Phys. , 19 : 553 – 553 .
- Pittel , B. and Schwarz , W.H.E. 1977 . Chem. Phys. Lett. , 46 : 121 – 121 .
- Beagley , B. and Monaghan , J.J. 1970 . Trans. Faraday Soc. , 66 : 2745 – 2745 .
- Oberhammer , H. , Lobreyer , T. and Sundermeyer , W. 1994 . J. molec. Struct. , 323 : 125 – 125 .
- Stoll , H. 1992 . Phys. Rev. B , 46 : 6700 – 6700 .
- Paulus , B. , Fulde , P. and Stoll , H. 1995 . Phys. Rev. B , 51 : 10572 – 10572 .