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kilian 2026-07-16 14:05:42 +02:00
parent 5d2a8cb93c
commit c1d4f979b4
5 changed files with 341 additions and 0 deletions
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5
Vanilla/Caffeicacid/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
%PAL NPROCS 10 END
* xyzfile 0 1 orca.xyz

5
Vanilla/Caffeicacid/orca_nmr.inp Normal file
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!TPSS pcSseg-3 autoaux tightscf NMR
%PAL NPROCS 10 END
*xyzfile 0 1 orca_opt.xyz

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Vanilla/Caffeicacid/orca_opt.xyz Normal file
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9
Vanilla/Caffeicacid/orca_sscc.inp Normal file
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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

299
Vanilla/Caffeicacid/orca_trj.xyz Normal file
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