Dateien nach "Butadien/p_{0,0}" hochladen

2026-08-27 11:30:46 +02:00
parent 2b8693938b
commit c1b9fb62f7
5 changed files with 74 additions and 0 deletions
@@ -0,0 +1,5 @@
+!PBE D4 DEF2-SVP OPT
+
+%PAL NPROCS 10 END
+
+* xyzfile 0 1 orca.xyz
@@ -0,0 +1,8 @@
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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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+6
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