Dateien nach "Butadien/p_{0,17}" hochladen

2026-08-27 14:26:06 +02:00
parent 3456cb92c8
commit 8c3945abd6
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