Skip to content

Commit 7090358

Browse files
committed
Added an example for inputting E0 directly
1 parent f460239 commit 7090358

File tree

3 files changed

+1366
-0
lines changed

3 files changed

+1366
-0
lines changed

examples/arkane/species/OCHO/OCHO.py

Lines changed: 14 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,14 @@
1+
#!/usr/bin/env python3
2+
# encoding: utf-8
3+
4+
externalSymmetry = 2
5+
6+
spinMultiplicity = 2
7+
8+
opticalIsomers = 1
9+
10+
energy = (-342.84,'kJ/mol')
11+
12+
geometry = Log('freq.out')
13+
14+
frequencies = Log('freq.out')

0 commit comments

Comments
 (0)