Dateien nach "TMS" hochladen

2026-06-11 12:13:02 +02:00
parent 623da7c7f1
commit 0ac361bece
5 changed files with 11586 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