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kilian
2026-05-04 11:03:33 +02:00
parent 3b634415b5
commit 4110d16aeb
4 changed files with 4688 additions and 0 deletions
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Kaffee/xanthine/orca.inp
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!PBE D4 DEF2-SVP OPT
* xyzfile 0 1 orca.xyz
Kaffee/xanthine/orca_nmr.inp
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!TPSS pcSseg-3 autoaux tightscf NMR
*xyzfile 0 1 orca_opt.xyz
Kaffee/xanthine/orca_opt.out
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Kaffee/xanthine/orca_sscc.out
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