Augmented Hessian techniques

In order to minimize the second-order energy approximation (T) for fixed Cl coefficients a step-restricted augmented Hessian method as outlined in Section II.B (Eqs (30)-(33)) is used. While in other MCSCF methods this technique is employed to minimize the exact energy, it is used here to minimize an approximate energy functional. The parameter vector x is made up of the... 

If the reaction path is not obvious, then the most general techniques require information about the second derivatives. There exist, however, several often successful techniques that do not require this. The MOPAC and AMPAC series of programs utilize, for example, the saddlepoint technique, which attempts to approach the transition state from the reactant and product geometry simultaneously. The ZINDO set of models can utilize a combination of augmented Hessian and analytic geometry techniques. This is a very effective method, but unfortunately the augmented Hessian method does require approximate second derivatives and is somewhat time consuming. 

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