Dateien nach "Kaffee/3-methylxanthine" hochladen

2026-05-04 11:13:24 +02:00
parent e88d079a95
commit 25ae17d4e6
5 changed files with 52 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