Hartree-Fock energy

PennyLane Help
1

Hi,
I’m calculating the Hartree-Fock energy to CH5+ molecule with the following code:

import pennylane as qml
from pennylane import numpy as np

symbols = ["C", "H", "H", "H", "H","H"]
geometry = np.array([
[-0.002877, 0.088102, 0.000000],
[ 1.110269, 0.144957, 0.000000],
[-0.593435, -0.992841, 0.000000],
[ 0.308473, -1.105119, 0.000000],
[-0.398022, 0.451004, 0.941960],
[-0.398022, 0.451004, -0.941960]])

mol = qml.qchem.Molecule(symbols, geometry, charge=1, mult=1)
qml.qchem.hf_energy(mol)(geometry)

Is it right?
My question is because the code returns an energy around -36 and the one calculated with Gaussian was around -39 (

2

Hi @souzateixeira !

Could you please share more information about what Gaussian software you’re using and how you’re making that calculation?