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ADF 2.1, Theoretical Chemistry
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24
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0038023343
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25
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28144440701
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We have used the program ADF 2.1, Theoretical Chemistry, Vrije Universiteit, Amsterdam; E. J. Baerends et al., Chem. Phys. 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992); C. Fonseca Guerra et al. METECC-95, 305 (1995).
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26
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0004223871
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D. M. Ceperley and B. J. Adler. Phys. Rev. Lett. 45, 566 (1980); The parametrization adopted is from S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
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37
-
-
85033281579
-
-
note
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0.86.
-
-
-
-
38
-
-
85033301112
-
-
note
-
- was 4 eV above the optimized structure.
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