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donerancl committed Jan 31, 2024
1 parent 78c79c8 commit 9b0c254
Showing 1 changed file with 0 additions and 10 deletions.
10 changes: 0 additions & 10 deletions arkane/ess/gaussian.py
Expand Up @@ -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),
Expand All @@ -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()

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