Dateien nach "Kaffee/theobromine" hochladen

2026-05-04 11:08:05 +02:00
parent 58660318e7
commit 1bf681b9e0
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