Dateien nach "Butadien/p_{0,2}" hochladen
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!TPSS pcSseg-3 autoaux tightscf NMR
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%PAL NPROCS 10 END
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*xyzfile 0 1 orca_opt.xyz
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! PBE pcJ-3 autoaux tightscf
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*xyzfile 0 1 orca_opt.xyz
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%PAL NPROCS 10 END
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%eprnmr
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Nuclei = all H {ssall}
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end
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