Dateien nach "Kaffee/1-methylxanthine" hochladen

2026-05-04 11:12:16 +02:00
parent 3a3f1777b1
commit 53469e5027
5 changed files with 61 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