Dateien nach "Butadien/p_{0,15}" hochladen

2026-08-27 14:12:49 +02:00
parent 9c21ddcc1c
commit d9f0e76dbe
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