Molecular orbital for Hamiltonian generationΒΆ

You can set the molecular orbital directly here for Hamiltonian generation.

  • mo_coeff: coefficients of the basis function for each molecular orbital (inner list: coefficients of the basis function for each molecular orbital, outer list: molecular orbitals).

"molecular_orbital_for_hamiltonian_generation":
  "mo_coeff": [
     [
       0.5445586947820809,
       1.2620659398031695
     ],
     [
       0.5445586947820809,
       -1.2620659398031695
     ]
  ],