pub fn compute_uhf(
elements: &[u8],
positions: &[[f64; 3]],
charge: i32,
multiplicity: u32,
) -> Result<UhfResult, String>Expand description
Run an Unrestricted Hartree-Fock (UHF) calculation for open-shell systems.
elements: atomic numbers.
positions: Cartesian coordinates in Å, one [x,y,z] per atom.
charge: total molecular charge (0 = neutral).
multiplicity: spin multiplicity (1 = singlet, 2 = doublet, 3 = triplet, …).
Returns separate alpha/beta orbitals, <S²> expectation, spin contamination.