Dateien nach "Vanilla/p-Coumaricacid" hochladen

2026-07-16 14:07:58 +02:00
parent 6ffc4248a4
commit da2df6d037
5 changed files with 283 additions and 0 deletions
@@ -0,0 +1,9 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%PAL NPROCS 10 END
+
+%eprnmr
+ Nuclei = all H {ssall}
+end