Dateien nach "Kaffee/theophylline" hochladen

2026-05-04 11:09:38 +02:00
parent 236d20afc1
commit 88f86bb683
5 changed files with 68 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