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M. J. Frisch, G. W. Tracks, H. B. Schlegel et al Gaussian, Inc., Pittsburgh, PA
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GAUSSIAN 94 (Revision E.I) M. J. Frisch, G. W. Tracks, H. B. Schlegel et al (Gaussian, Inc., Pittsburgh, PA, 1995).
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GAUSSIAN 94 (Revision E.I)
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27
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33645751472
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MOLPRO is a package of ab initia programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning et al.
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MOLPRO is a package of ab initia programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning et al.
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29
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33645740602
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note
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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, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
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L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler, J. Chem. Phys. ibid. 87, 2812 (1987).
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Lajohn, L.A.1
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0011011301
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H. Bürger, R. Kuna, S. Ma, J. Breidung, and W. Thiel, J. Chem. Phys. 101, 1 (1994).
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0009803110
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A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8942 (1995).
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Nicklass, A.1
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84987097935
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J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1987);
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Pople, J.A.1
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49
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33645747957
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private communication (June 2, 1998). This potential was first published in Ref. 11.
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D. Cappelletti, F. Pirani, and V. Aquilanti, private communication (June 2, 1998). This potential was first published in Ref. 11.
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-
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Cappelletti, D.1
Pirani, F.2
Aquilanti, V.3
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55
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33645748216
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note
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For each set of points, a nonlinear least-squares fit to the functional form of a Rittner potential was performed. The difference between the best-fit Rittner function and the calculated points was obtained, and if any of these residuals exceeded ±0.01 eV,' a second nonlinear least-squares fit was performed using a function with properties that mimicked the variation observed in the residuals. The potential function used in the numerical integration of the Schrödinger equation was then the sum of the Rittner function and the residuals function.
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