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34
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85034140450
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written by H.-J. Werner and P. J. Knowles
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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, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, M. Schütz, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, H. Stoll, and T. Thorsteinsson.
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MOLPRO
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Almlöf, J.1
Amos, R.D.2
Berning, A.3
Cooper, D.L.4
Deegan, M.J.O.5
Dobbyn, A.J.6
Eckert, F.7
Elbert, S.T.8
Hampel, C.9
Lindh, R.10
Lloyd, A.W.11
Meyer, W.12
Nicklass, A.13
Peterson, K.14
Pitzer, R.15
Schütz, M.16
Stone, A.J.17
Taylor, P.R.18
Mura, M.E.19
Pulay, P.20
Stoll, H.21
Thorsteinsson, T.22
more..
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http://www.sci.ouc.bc.ca/chem/molecule/molecule.html
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85034152833
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private communication: There is a misprint in Table V of Ref. 20: the alanine decapeptide calculations were done with the 6-31G** basis set and not with cc-pVTZ(-f)
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R. Murphy, private communication: There is a misprint in Table V of Ref. 20: the alanine decapeptide calculations were done with the 6-31G** basis set and not with cc-pVTZ(-f).
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Murphy, R.1
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http://www.tc.bham.ac.uk/molpro/benchmark
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