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compute_pm3_gradient

sci_form

Function compute_pm3_gradient 

Source 
pub fn compute_pm3_gradient(
    elements: &[u8],
    positions: &[[f64; 3]],
) -> Result<Pm3GradientResult, String>
Expand description

Compute PM3 analytical energy gradients.

Returns dE/dR in eV/Å for each atom, computed from the converged SCF density matrix using Hellmann-Feynman + Pulay corrections.