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0342713294
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0343583416
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note
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2+ (see below).
-
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-
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20
-
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0343583415
-
-
note
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[35, 36] was used for these calculations. The frozen-core approximation was used to exclude the n 1 shell of Si. and n 1,2 shells of Ge, from the expansion with negligible cost to the accuracy of the results. The calculations were carried out on a Cray-YMP supercomputer housed at the Konrad-Zuse-Zentrum für Informationstechnik, Berlin.
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0343583412
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-
c 1.789 Ä; E = -289.04721 Hartree
-
c 1.789 Ä; E = -289.04721 Hartree.
-
-
-
-
24
-
-
0343147832
-
-
Population analysis is not possible at the CCSD(T) level as the density matrix is not calculated
-
Population analysis is not possible at the CCSD(T) level as the density matrix is not calculated.
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27
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more..
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36
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0342713288
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MOLPRO is a package of ab initio programmes written by H.-J. Werner, P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper
-
MOLPRO is a package of ab initio programmes written by H.-J. Werner, P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
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Lias, S.G.1
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