Dateien nach "Vanilla/Benzaldehyd" hochladen

2026-07-16 14:04:59 +02:00
parent dce4d33842
commit d46883ccdc
5 changed files with 163 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