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kilian
2026-06-11 12:12:41 +02:00
parent 3b7d785b24
commit 623da7c7f1
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TMS/orca_nmr.inp
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!TPSS pcSseg-3 autoaux tightscf NMR
%PAL NPROCS 10 END
*xyzfile 0 1 orca_opt.xyz