From d07b87e895d2ced4fc7cf4d07f9e812e3a422b41 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 15 Mar 2019 12:57:52 -0400 Subject: [PATCH] In Gaussian LoadGeometry search for standard orientation 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. --- arkane/gaussian.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/arkane/gaussian.py b/arkane/gaussian.py index b4b31b3f33c..faba8374cde 100644 --- a/arkane/gaussian.py +++ b/arkane/gaussian.py @@ -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]))