Dateien nach "Butadien/p_{0,6}" hochladen

2026-08-27 11:58:28 +02:00
parent 9f40c68e28
commit d699ec1512
3 changed files with 19 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