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  1. Numerical Methods In Chemistry

    Linked via "Gradient-Based Minimization"

    Molecular geometries correspond to the minima of the PES . Locating these minima requires numerical minimization algorithms that iteratively adjust nuclear coordinates $\mathbf{R}$ until the forces (gradients of the energy with respect to coordinates) vanish.
    Gradient-Based Minimization
    The convergence criterion is typically the square of the maximum force component: