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Stationary Point In Chemistry
Linked via "atomic units"
\langle \mathbf{F} \rangle = - \langle \nabla V \rangle = \mathbf{0}
$$
In practical computation, convergence criteria mandate that the maximum component of the residual force vector falls below a specified tolerance, typically $10^{-4}$ to $10^{-8}$ atomic units (a.u.). Failure to meet this criterion, even when the energy appears stable, indicates that the structure resides on a very shallow slope, which computational artifacts often incorrectly label as a minimum when it is, in fact, an extremely flat TS (Index 1)-(Index 1) [9].
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