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Program PSHONDO, Manuel D'utilisation
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0000616247
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(a) P. Fuentealba, H. Preuss, H. Stoll, and L. v. Szentpály, Chem. Phys. Lett. 89, 418 (1982); (b) H. Stoll, P. Fuentealba, M. Dolg, J. Flad, L. v. Szentpály, and H. Preuss, J. Chem. Phys. 79, 5532 (1983).
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15
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0000808930
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P. Schwerdtfeger, G. A. Heath, M. Dolg, and M. A. Bennett, J. Am. Chem. Soc. 114, 7518 (1992).
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0001510524
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0017009718
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(a) R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976); (b) J. H. Wood and A. M. Boring, Phys. Rev. B 18, 2701 (1978).
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19
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0000952732
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(a) R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976); (b) J. H. Wood and A. M. Boring, Phys. Rev. B 18, 2701 (1978).
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Wood, J.H.1
Boring, A.M.2
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20
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0001184396
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program MCHF77, modified for pseudopotentials and quasirelativistic calculations by M. Dolg, Stuttgart (1988)
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C. Froese Fischer, Comput. Phys. Commun. 14, 145 (1978); program MCHF77, modified for pseudopotentials and quasirelativistic calculations by M. Dolg, Stuttgart (1988).
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Froese Fischer, C.1
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26
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4243539377
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Program system TURBOMOLE, R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
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Ahlrichs, R.1
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Kölmel, C.5
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27
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85033848951
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MOLPRO is a package of ab initio programs written by H.-J. Werner P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor;
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(a) MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor;
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30
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85033865574
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note
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In basis set optimized by M. Dolg; exponential parameters are s: 1 055 056.4, 158 596.94, 36 375.050, 10 463.925, 3502.3986, 1310.8763, 534.585 63, 230.572 43, 84.157 094, 40.051 289, 18.529 711, 8.940 656 0, 4.410 178 0, 1.836 204 0, 0.798 603 00, 0.156 783 00, 0.0583 290 00, 0.01; p: 7670.7189, 1835.9788, 607.528 35, 238.751 55, 103.573 86, 47.432 831, 21.524 159, 10.071 167, 4.763 798 0, 2.017 143 0, 0.813 336 00, 0.181 137 00, 0.053 901 000, 0.01; d: 365.811 18, 111.274 32, 43.017 625, 18.401 659, 8.124 102 0, 3.379 542 0, 1.321 883 0, 0.448 743 00, 0.1; f: 3.379 542 0, 1.321 883 0, 0.448 743 00, .1.
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31
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0141509423
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supplemented by a diffuse s p set (exponents s: .059, p: .034) and 2d-polarization functions (exponents: 1.13, .38)
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(12s9p) basis set from A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980), supplemented by a diffuse s p set (exponents s: .059, p: .034) and 2d-polarization functions (exponents: 1.13, .38).
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J. Chem. Phys.
, vol.72
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McLean, A.D.1
Chandler, G.S.2
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32
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85033842726
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note
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In basis set optimized by A. Nicklass; exponential parameters are s: 738.1319, 321.9935, 146.1319, 66.588 84, 31.196 11, 16.913 52, 6.524 550, 2.859 315, 1.575 501, 0.743 111, 0.451 134, 0.248 237, 0.115 196, 0.049 877, 0.01; p: 257.0920, 141.7287, 67.669 94, 37.656 73, 21.030 79, 7.871 657, 3.473 239, 1.929 495, 0.947 633, 0.436 576, 0.241 927, 0.103 772, 0.038 520, 0.01; d: 58.677 38, 21.421 81, 11.955 01, 3.198 477, 1.466 194, 0.562 616, 0.312 275, 0.143 997, 0.059 926; f: 16.654 15, 5.239 969, 2.419 657, 1.179 484, 0.485 351, 0.259 634, 0.110 890; g: 4.638 697, 2.545 654, 1.264 712, 0.497 456, 0.233 786.
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34
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0003392735
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Circular 467, National Bureau of Standards, Washington
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C. E. Moore, Atomic Energy Levels, (Circular 467, National Bureau of Standards, Washington, 1958), Vols I and III.
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(1958)
Atomic Energy Levels
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Moore, C.E.1
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35
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33746614482
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(a) T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); (b) R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
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Dunning Jr., T.H.1
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36
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4143095330
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(a) T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); (b) R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
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J. Chem. Phys.
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Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
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37
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0001580615
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G. H. Jeung, F. Spiegelmann, J. P. Daudey, and J. P. Malrieu, J. Phys. B 16, 2659 (1983).
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J. Phys. B
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Jeung, G.H.1
Spiegelmann, F.2
Daudey, J.P.3
Malrieu, J.P.4
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38
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85033834800
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submitted
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T. Leininger, A. Nicklass, W. Küchle, H. Stoll, M. Dolg, and A. Bergner, Chem. Phys. Lett. (submitted).
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Chem. Phys. Lett.
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Leininger, T.1
Nicklass, A.2
Küchle, W.3
Stoll, H.4
Dolg, M.5
Bergner, A.6
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39
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85033861765
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note
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L for l≥L (where L is the lowest angular momentum not present in the core) is usually believed to be reliable, but one should keep in mind that its validity depends on the notion of a quasilocal exchange.
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