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MOLPRO is a package of ab initio programs written by H.-J. Werner and and P. J. Knowles with contributions by 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 Programs
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Werner, H.-J.1
Knowles, P.J.2
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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0033555058
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C. C. Carter, T. A. Miller, H.-S. Lee, P. P. Korambath, A. B. McCoy, and E. F. Hayes, J. Chem. Phys. 110, 1508 (1999).
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Korambath, P.P.4
McCoy, A.B.5
Hayes, E.F.6
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28
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0001665853
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H.-S. Lee, A. B. McCoy, L. B. Harding, C. C. Carter, and T. A. Miller, J. Chem. Phys. 111, 10053 (1999).
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Miller, T.A.5
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33
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57649196169
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note
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A list of the parameters and the FORTRAN codes used to evaluate the PESs can be obtained from the authors by sending an e-mail to cybulssm@muohio.edu.
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