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The geometry optimization was done using DALTON. DALTON is a molecular electronic structure program, Release 1.2(2001), written by T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, A.A. Auer, K.L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T.B. Pedersen, T.A. Ruden, A. Sanchez, T. Saue, S.P.A. Sauer, B. Schimmelpfenning, K.O. Sylvester-Hvid, P.R. Taylor, and O. Vahtras.
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(2001)
The Geometry Optimization Was Done Using DALTON. DALTON Is a Molecular Electronic Structure Program, Release 1.2
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Helgaker, T.1
Jensen, H.J.Aa.2
Jørgensen, P.3
Olsen, J.4
Ruud, K.5
Ågren, H.6
Auer, A.A.7
Bak, K.L.8
Bakken, V.9
Christiansen, O.10
Coriani, S.11
Dahle, P.12
Dalskov, E.K.13
Enevoldsen, T.14
Fernandez, B.15
Hättig, C.16
Hald, K.17
Halkier, A.18
Heiberg, H.19
Hettema, H.20
Jonsson, D.21
Kirpekar, S.22
Kobayashi, R.23
Koch, H.24
Mikkelsen, K.V.25
Norman, P.26
Packer, M.J.27
Pedersen, T.B.28
Ruden, T.A.29
Sanchez, A.30
Saue, T.31
Sauer, S.P.A.32
Schimmelpfenning, B.33
Sylvester-Hvid, K.O.34
Taylor, P.R.35
Vahtras, O.36
more..
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34
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84944675147
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Bergner A., Dolg M., Kuechle W., Stoll H., Preuss H. Mol. Phys. 80:1993;1431
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Preuss, H.5
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35
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0003394271
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MOLPRO is a package of ab initio program written by H.-J. Werner and P.J. Knowles with contributions from R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, and T. Thorsteinsson.
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Molpro Is a Package of Ab Initio Program
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Werner, H.-J.1
P.J. Knowles2
Amos, R.D.3
Bernhardsson, A.4
Berning, A.5
Celani, P.6
Cooper, D.L.7
Deegan, M.J.O.8
Dobbyn, A.J.9
Eckert, F.10
Hampel, C.11
Hetzer, G.12
Korona, T.13
Lindh, R.14
Lloyd, A.W.15
McNicholas, S.J.16
Manby, F.R.17
Meyer, W.18
Mura, M.E.19
Nicklass, A.20
Palmieri, P.21
Pitzer, R.22
Rauhut, G.23
Schütz, M.24
Stoll, H.25
Stone, A.J.26
Tarroni, R.27
Thorsteinsson, T.28
more..
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