Dateien nach "Kaffee/xanthine" hochladen

2026-05-04 11:05:00 +02:00
parent 4110d16aeb
commit e1b05dd47b
3 changed files with 58 additions and 0 deletions
@@ -0,0 +1,7 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end