Dateien nach "Butadien/Butadien" hochladen

2026-08-27 11:29:16 +02:00
parent 70ab1291df
commit c6dce716a6
5 changed files with 118 additions and 0 deletions
@@ -0,0 +1,5 @@
+!PBE D4 DEF2-SVP OPT
+
+%PAL NPROCS 10 END
+
+* xyzfile 0 1 orca.xyz
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@@ -0,0 +1,5 @@
+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+%PAL NPROCS 10 END
+
+*xyzfile 0 1 orca_opt.xyz
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