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Geometry optimization in semiempirical SCF‐MO‐CI calculations

It is shown that up to 50% of the computer time needed for geometry optimization on the (semiempirical) CI level by means of gradients calculated as finite differences can be saved by using “corrected noncentral gradients” in combination with a judiciously chosen first estimate of the Hessian in order to assure fast convergence of the procedure.