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kilian
2026-08-27 11:32:25 +02:00
parent b2e7e640a1
commit 0db62beead
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Butadien/p_{0,1}/orca.inp
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!PBE D4 DEF2-SVP OPT
%PAL NPROCS 10 END
* xyzfile 0 1 orca.xyz