2 atoms optimization failed

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Quote:Sean Mar 25th 4:05 pm
For an optimization, the code will read the MOs from the previous step as the initial guess for the current step (unless for some reason it cannot reuse the previous MOs, e.g. the number of linearly dependent MOs changed from one step to the next). There is currently no option that can be set to change this behavior.


So, in this particular case it looks like it can't reuse previous MO's in some point on the curve for the reason of linear dependency and forced to start from "scratch" so to speak. How to check it?

One more question. Do two extrema on this curve of Al2-cluster have any physical meaning or it is only another numerical artifact? I prone to treat it as a result of crossing Pi and Sigma terms at one point. As a result one minimum belongs to Pi term and another one belongs to Sigma term. What do you think about it?


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