deeperwin.orbitals.build_pyscf_molecule

deeperwin.orbitals.build_pyscf_molecule(R, Z, charge=0, spin=0, basis_set='6-311G')

Parameters

• R – ion positions, shape [Nx3]

• Z – ion charges, shape [N]

• charge – integer

• spin – integer; number of excess spin-up electrons

• basis_set (str) – basis set identifier

Returns

pyscf.Molecule