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Re^3: An inquiry about GDIIS

Pedro Silva
pedros@ufp.edu.pt


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, http://dx.doi.org/10.1016/S0022-2860(84)87198-7.
(http://www.sciencedirect.com/science/article/pii/S0022286084871987)

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

Pedro


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