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22
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4143082924
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DGauss program from the UniChem package of Cray Research, Inc. The calculations used a triple zeta Gaussian orbital basis with polarization functions (TZ94+p) and the TZ94 auxiliary basis. 19 CPMD version 3.0 written by J. Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1996
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DGauss program from the UniChem package of Cray Research, Inc. The calculations used a triple zeta Gaussian orbital basis with polarization functions (TZ94+p) and the TZ94 auxiliary basis. 19 CPMD version 3.0 written by J. Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1996.
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24
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0000216001
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The gradient-corrected functional used the modification to the exchange energy of A. D. Becke, Phys. Rev. A 38, 3098 (1988) and the modified correlation energy functional of J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
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Contact R. O. Jones (internet: r.jones@kfa-juelich.de)
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Contact R. O. Jones (internet: r.jones@kfa-juelich.de).
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32
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R. S. Berry, J. Chem. Phys. 32, 933 (1960). This process is referred to as "Berry pseudorotation." For a discussion and further references, see I. Ugi, J. Dugundij, R. Kopp, and D. Marquarding, Perspectives in Theoretical Chemistry (Springer, Berlin Heidelberg, 1984).
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R. S. Berry, J. Chem. Phys. 32, 933 (1960). This process is referred to as "Berry pseudorotation." For a discussion and further references, see I. Ugi, J. Dugundij, R. Kopp, and D. Marquarding, Perspectives in Theoretical Chemistry (Springer, Berlin Heidelberg, 1984).
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(1984)
Perspectives in Theoretical Chemistry
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Kopp, R.3
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edited by P. O. Löwdin and B. Pullman Reidel, Dordrecht
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Schleyer, P.V.R.1
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