Added an example for inputting E0 directly

ReactionMechanismGenerator · Feb 8, 2025 · 7090358 · 7090358
1 parent f460239
commit 7090358
Show file tree

Hide file tree

Showing 3 changed files with 1,366 additions and 0 deletions.
diff --git a/examples/arkane/species/OCHO/OCHO.py b/examples/arkane/species/OCHO/OCHO.py
@@ -0,0 +1,14 @@
+#!/usr/bin/env python3
+# encoding: utf-8
+
+externalSymmetry = 2
+
+spinMultiplicity = 2
+
+opticalIsomers = 1
+
+energy =  (-342.84,'kJ/mol')
+
+geometry = Log('freq.out')
+
+frequencies = Log('freq.out')