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Computer code FPLO5.00-18 [improved version of the original FPLO code by K. Koepernik and H. Eschrig, Phys. Rev. B 59,1743 (1999)], http://www.fplo.de. (In the scalar-relativistic calculation the LDA exchange and correlation potential of Perdew and Wang [PRB 45,13244 (1992)] was used).
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Dovesi R, Saunders V R, Roetti C, Orlando R, Zicovich-Wilson C M, Pascale F, Civalleri B, Doll K, Harrison N M, Bush I J, DArco Ph, Llunell M 2006 CRYSTAL06 Users Manual (Torino: University of Torino); see http://www.crystal.unito.it.
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50849143527
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The newly optimized exponents are: s: 0.76, 0.14; p: 0.78, 0.19; d: 0.36.
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The newly optimized exponents are: s: 0.76, 0.14; p: 0.78, 0.19; d: 0.36.
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25
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50849084214
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MOLPRO, version 2006.1, a package of ab initio programs, Werner H-J, Knowles P J, Lindh R, Manby F R, Schtz M, and others, see
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MOLPRO, version 2006.1, a package of ab initio programs, Werner H-J, Knowles P J, Lindh R, Manby F R, Schtz M, and others, see http://www.molpro.net] .
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