From c6eb4b8eb2d0886d568d4b37648c415b6d4176c6 Mon Sep 17 00:00:00 2001
From: kilian <Kilian.seng@web.de>
Date: Thu, 27 Aug 2026 13:50:39 +0200
Subject: [PATCH] Dateien nach "Butadien/p_{0,11}" hochladen

---
 Butadien/p_{0,11}/orca.inp      | 5 +++++
 Butadien/p_{0,11}/orca_nmr.inp  | 5 +++++
 Butadien/p_{0,11}/orca_sscc.inp | 9 +++++++++
 3 files changed, 19 insertions(+)
 create mode 100644 Butadien/p_{0,11}/orca.inp
 create mode 100644 Butadien/p_{0,11}/orca_nmr.inp
 create mode 100644 Butadien/p_{0,11}/orca_sscc.inp

diff --git a/Butadien/p_{0,11}/orca.inp b/Butadien/p_{0,11}/orca.inp
new file mode 100644
index 0000000..fda744c
--- /dev/null
+++ b/Butadien/p_{0,11}/orca.inp
@@ -0,0 +1,5 @@
+!PBE D4 DEF2-SVP OPT
+
+%PAL NPROCS 10 END
+
+* xyzfile 0 1 orca.xyz
diff --git a/Butadien/p_{0,11}/orca_nmr.inp b/Butadien/p_{0,11}/orca_nmr.inp
new file mode 100644
index 0000000..d403bf1
--- /dev/null
+++ b/Butadien/p_{0,11}/orca_nmr.inp
@@ -0,0 +1,5 @@
+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+%PAL NPROCS 10 END
+
+*xyzfile 0 1 orca_opt.xyz
diff --git a/Butadien/p_{0,11}/orca_sscc.inp b/Butadien/p_{0,11}/orca_sscc.inp
new file mode 100644
index 0000000..332ff55
--- /dev/null
+++ b/Butadien/p_{0,11}/orca_sscc.inp
@@ -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