Dateien nach "Butadien/p_{0,12}" hochladen

2026-08-27 13:58:03 +02:00
parent 4902874093
commit 7dd45a01df
3 changed files with 19 additions and 0 deletions
@@ -0,0 +1,5 @@
 !PBE D4 DEF2-SVP OPT
 %PAL NPROCS 10 END
 * xyzfile 0 1 orca.xyz
@@ -0,0 +1,5 @@
 !TPSS pcSseg-3 autoaux tightscf NMR  
 %PAL NPROCS 10 END
 *xyzfile 0 1 orca_opt.xyz
@@ -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