Dateien nach "Butadien/p_{0,11}" hochladen

2026-08-27 13:50:39 +02:00
parent c7f504bd78
commit c6eb4b8eb2
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