Dateien nach "Butadien/p_{0,3}" hochladen

2026-08-27 11:36:41 +02:00
parent 16727eae67
commit 81742972ab
5 changed files with 6295 additions and 0 deletions
@@ -0,0 +1,9 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%PAL NPROCS 10 END
+
+%eprnmr
+ Nuclei = all H {ssall}
+end