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note
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The aug-cc-pVXZ basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830.
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36
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37
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0003394271
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MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Ecken, C. Hampel, T. Leininger, R. Lindh, A. W. Lloyd, W. Meyer, M. E. Mura, A. Nickla, P. Palmieri, K. Peterson, R. Pitzer, P. Pulay, G. Rauhut, M. Schütz, H. Stoll, A. J. Stone, and T. Thorsteinsson.
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MOLPRO Is a Package of Ab Initio Programs
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Werner, H.-J.1
Knowles, P.J.2
Amos, R.D.3
Berning, A.4
Cooper, D.L.5
Deegan, M.J.O.6
Dobbyn, A.J.7
Ecken, F.8
Hampel, C.9
Leininger, T.10
Lindh, R.11
Lloyd, A.W.12
Meyer, W.13
Mura, M.E.14
Nickla, A.15
Palmieri, P.16
Peterson, K.17
Pitzer, R.18
Pulay, P.19
Rauhut, G.20
Schütz, M.21
Stoll, H.22
Stone, A.J.23
Thorsteinsson, T.24
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