diff --git a/arkane/ess/gaussian.py b/arkane/ess/gaussian.py index a3005061f28..f00d9dd9e05 100644 --- a/arkane/ess/gaussian.py +++ b/arkane/ess/gaussian.py @@ -351,7 +351,6 @@ def load_energy(self, zpe_scale_factor=1.): # 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), @@ -376,21 +375,12 @@ def load_energy(self, zpe_scale_factor=1.): elect_energy_source = 'HF' except ValueError: pass -<<<<<<< HEAD -======= -<<<<<<< HEAD elif 'Energy=' in line: # for xtb e_elect = float(line.split()[1]) * constants.E_h * constants.Na -======= -<<<<<<< HEAD -======= elif 'Energy=' in line: # for xtb e_elect = float(line.split()[1]) * constants.E_h * constants.Na ->>>>>>> 9de7bbb55 (squashed) ->>>>>>> e28081cdf (try to squash) ->>>>>>> 40ec25438 (squash) # Read the next line in the file line = f.readline()