Description
Hello,
I am running the h2o.py file from the chemistry folder.
The PYSCF gives the energy of -74.96294665653872 Ha.
But the NumPyMinimumEigensolver result is -75.012359285806 Ha.
Why the energy is different?
Also, the CCSD energy by VQE is also different from the PYSCF result.
VQE: -75.012258750535
PYSCF: -75.01232106746448
Below is the output:
Nuclear repulsion energy: 9.193913160623385 Ha
Reference energy: -74.96294665653872 Ha
Number of spin orbitals: 14
Number of alpha electrons: 5
Number of beta electrons: 5
Number of qubits: 10, number of paulis: 551
=== GROUND STATE ENERGY ===
- Electronic ground state energy (Hartree): -84.206272446429
- computed part: -23.544497240444
- FreezeCoreTransformer extracted energy part: -60.661775205985
~ Nuclear repulsion energy (Hartree): 9.193913160623
Total ground state energy (Hartree): -75.012359285806
=== MEASURED OBSERVABLES ===
0: # Particles: 8.000 S: 0.000 S^2: 0.000 M: 0.000
=== DIPOLE MOMENTS ===
~ Nuclear dipole moment (a.u.): [0.0 2.21475902 0.0]
0:
- Electronic dipole moment (a.u.): [0.0 1.578672632401 0.0]
- computed part: [0.0 1.577787979435 0.0]
- FreezeCoreTransformer extracted energy part: [0.0 0.000884652966 0.0]
Dipole moment (a.u.): [0.0 0.636086387599 0.0] Total: 0.636086387599
(debye): [0.0 1.616770178304 0.0] Total: 1.616770178304
h2o.py:82: DeprecationWarning: The class qiskit.primitives.estimator.Estimator is deprecated as of qiskit 1.2. It will be removed no earlier than 3 months after the release date. All implementations of the BaseEstimatorV1 interface have been deprecated in favor of their V2 counterparts. The V2 alternative for the Estimator class is StatevectorEstimator.
estimator = Estimator()
Number of qubits: 8, number of paulis: 514
=== GROUND STATE ENERGY ===
- Electronic ground state energy (Hartree): -84.206171911158
- computed part: -23.544396705173
- FreezeCoreTransformer extracted energy part: -60.661775205985
~ Nuclear repulsion energy (Hartree): 9.193913160623
Total ground state energy (Hartree): -75.012258750535
=== MEASURED OBSERVABLES ===
0: # Particles: 8.000 S: 0.000 S^2: 0.000 M: 0.000
=== DIPOLE MOMENTS ===
~ Nuclear dipole moment (a.u.): [0.0 2.21475902 0.0]
0:
- Electronic dipole moment (a.u.): [None 1.578665731067 None]
- computed part: [None 1.577781078101 None]
- FreezeCoreTransformer extracted energy part: [0.0 0.000884652966 0.0]
Dipole moment (a.u.): [None 0.636093288933 None] Total: None
(debye): [None 1.616787719745 None] Total: None
qiskit==1.2.4
qiskit-aer==0.17.0
qiskit-algorithms==0.3.1
qiskit-nature==0.7.2