Fix for beta electron counts
@@ -64,7 +64,7 @@ def compute_integrals(config):
_q_._nuclear_repulsion_energy = enuke
_q_._num_orbitals = norbs
_q_._num_alpha = mol.nelec[0]
- _q_._num_beta = mol.nelec[0]
+ _q_._num_beta = mol.nelec[1]
_q_._mo_coeff = mo_coeff
_q_._orbital_energies = orbs_energy
# Molecule geometry
