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First I hope it is okay to post the problem here(?). I have some general questions regarding the use of software for chemistry simulations - my questions are more fundamental than software specific.

I would like to simulate a chemical reaction - so I should be searching for the saddle point of the reactants. In order to find this it is necessary with the Hessian - which is the second derivative of the energy. But why is it necessary to include this in order to compute the saddle point?

If one has problems getting the calculation of the Hessian to converge - what possible adjustments can one make - increasing numbers of iterations?

Thanks in advance

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# Homework Help: Computational chemistry

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