Dateien nach "Vanilla/3,4-Dihydroxybenzaldehyd" hochladen

2026-07-16 13:32:33 +02:00
parent c947b5c15f
commit 2fc475a38c
5 changed files with 2272 additions and 83 deletions
@@ -1,9 +1,9 @@
-!PBE pcJ-3 autoaux tightscf
-
-%PAL NPROCS 4 END
+! PBE pcJ-3 autoaux tightscf  

 *xyzfile 0 1 orca_opt.xyz

+%PAL NPROCS 10 END
+
 %eprnmr
 Nuclei = all H {ssall}
 end