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Re^2: An inquiry about GDIIS

Leira Ruth A. F.

Dear Sir,

Thank you for your honest reply. I also do not know technically how GDIIS works that makes it superior than other methods. Why it is faster and reliable - that I do not know despite that I'm using it. Nevertheless, thanks for the insights!


On Sat Jun 15 '13 12:55pm, Thomas wrote
>Dear Leira,

>Without mentioning any technical details (which I do not know), I can say that GDIIS usually works better than the RFO and QA methods, i.e. it finds stationary points faster and more reliably. The performance of GDIIS is especially superior on flat parts of the potential energy surface. As such, GDIIS is the recommended method.
>Kind regards,
>On Sat Jun 15 '13 7:29am, Leira Ruth A. F. wrote
>>Dear Colleagues,

>>Would anyone be generous as to explain why the GDIIS method in locating the stationary point is highly recommended in Firefly?


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