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kilian
2026-08-27 11:50:45 +02:00
parent be732a08c9
commit 884da0be60
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Butadien/p_{0,5}/orca_nmr.out
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Butadien/p_{0,5}/orca_opt.out
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Butadien/p_{0,5}/orca_sscc.inp
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! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%PAL NPROCS 10 END
%eprnmr
Nuclei = all H {ssall}
end
Butadien/p_{0,5}/orca_sscc.out
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