squash

arkane/ess/gaussian.py

@@ -35,7 +35,7 @@
 import logging
 import math
 import os.path
-
+import re
 import numpy as np
 
 import rmgpy.constants as constants
@@ -309,9 +309,8 @@ def load_energy(self, zpe_scale_factor=1.):
         with open(self.path, 'r') as f:
             line = f.readline()
             while line != '':
-
                 if 'SCF Done:' in line:
-                    e_elect = float(line.split()[4]) * constants.E_h * constants.Na
+                    e_elect = float(re.findall(r"SCF Done:  E\(.+\) \=\s+[^\s]+",line)[0].split()[-1])* constants.E_h * constants.Na
                     elect_energy_source = 'SCF'
                 elif ' E2(' in line and ' E(' in line:
                     e_elect = float(line.split()[-1].replace('D', 'E')) * constants.E_h * constants.Na
@@ -351,7 +350,7 @@ def load_energy(self, zpe_scale_factor=1.):
                     # G4MP2 calculation without opt and freq calculation
                     # Keyword in Gaussian G4MP2(SP), No zero-point or thermal energies are included.
                     e_elect = float(line.split()[2]) * constants.E_h * constants.Na
-
+                
                 # Read the ZPE from the "E(ZPE)=" line, as this is the scaled version.
                 # Gaussian defines the following as
                 # E (0 K) = Elec + E(ZPE),
@@ -376,6 +375,12 @@ def load_energy(self, zpe_scale_factor=1.):
                             elect_energy_source = 'HF'
                     except ValueError:
                         pass
+                elif 'Energy=' in line:
+                    # for xtb
+                    e_elect = float(line.split()[1]) * constants.E_h * constants.Na
+                elif 'Energy=' in line:
+                    # for xtb
+                    e_elect = float(line.split()[1]) * constants.E_h * constants.Na
                 # Read the next line in the file
                 line = f.readline()