pub fn compute_vibrational_analysis_uff(
smiles: &str,
elements: &[u8],
positions: &[[f64; 3]],
step_size: Option<f64>,
) -> Result<VibrationalAnalysis, String>Expand description
Perform vibrational analysis using UFF analytical Hessian.
Uses gradient-difference method (O(6N) gradient evaluations) instead of the standard O(9N²) energy evaluations, leveraging UFF’s analytical gradients.