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Re^3: An inquiry about GDIIS

Pedro Silva

On Sat Jun 15 '13 6:02pm, Leira Ruth A. F. wrote
>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!

The original description of the algorithm is :

Pál Császár, Péter Pulay, Geometry optimization by direct inversion in the iterative subspace, Journal of Molecular Structure, Volume 114, 1984, Pages 31-34, ISSN 0022-2860,

I do not have access to the article, but you may be able to get it from your institution..


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