Updated GaussianLog unit tests to use V=0 energies.

The unit tests had not been updated since I switched
GaussianLog.loadEnergy() to return the energy at the bottom of the well
(i.e. without ZPE).

Author: jwallen

rmgpy/cantherm/gaussian.py

@@ -269,6 +269,7 @@ def loadEnergy(self):
                 E0 = float(line.split()[4]) * constants.E_h * constants.Na
             elif 'CBS-QB3 (0 K)' in line or 'G3(0 K)' in line:
                 E0_cbs = float(line.split()[3]) * constants.E_h * constants.Na
+            # Do NOT read the ZPE from the "E(ZPE)=" line, as this is the scaled version!
             elif 'Zero-point correction=' in line:
                 ZPE = float(line.split()[2]) * constants.E_h * constants.Na
             elif '\\ZeroPoint=' in line:
@@ -303,6 +304,7 @@ def loadZeroPointEnergy(self):
         line = f.readline()
         while line != '':
 
+            # Do NOT read the ZPE from the "E(ZPE)=" line, as this is the scaled version!
             if 'Zero-point correction=' in line:
                 ZPE = float(line.split()[2]) * constants.E_h * constants.Na
             elif '\\ZeroPoint=' in line:

rmgpy/cantherm/gaussianTest.py

@@ -40,7 +40,7 @@ def testLoadEthyleneFromGaussianLog(self):
         self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 2.59622e3, delta=1e-2)
         self.assertAlmostEqual(vib.getPartitionFunction(Tlist), 1.0481e0, delta=1e-4)
 
-        self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.416641, 4)
+        self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.467452, 4)
         self.assertEqual(conformer.spinMultiplicity, 1)
         self.assertEqual(conformer.opticalIsomers, 1)
 
@@ -67,7 +67,7 @@ def testLoadOxygenFromGaussianLog(self):
         self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 7.13316e1, delta=1e-4)
         self.assertAlmostEqual(vib.getPartitionFunction(Tlist), 1.00037e0, delta=1e-4)
 
-        self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -150.374756, 4)
+        self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -150.3784877, 4)
         self.assertEqual(conformer.spinMultiplicity, 3)
         self.assertEqual(conformer.opticalIsomers, 1)