Skip to content

Commit

Permalink
In Gaussian LoadGeometry search for standard orientation
Browse files Browse the repository at this point in the history
instead of the input orientation.
The input orientation isn't being printed by default for molecules with
more than 50 atoms (can be overriten using `iop(2/9=2000)`). Besides,
the standard orientation is more representative of a molecule, if that
is of any value in our context.
  • Loading branch information
alongd committed Mar 15, 2019
1 parent 59aad7a commit d07b87e
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions arkane/gaussian.py
Original file line number Diff line number Diff line change
Expand Up @@ -128,9 +128,10 @@ def loadGeometry(self):
line = f.readline()
while line != '':
# Automatically determine the number of atoms
if 'Input orientation:' in line:
if 'Standard orientation' in line:
number, coord = [], []
for i in range(5): line = f.readline()
for i in range(5):
line = f.readline()
while '---------------------------------------------------------------------' not in line:
data = line.split()
number.append(int(data[1]))
Expand Down

0 comments on commit d07b87e

Please sign in to comment.