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Re^6: An inquiry about GDIIS

Alex Granovsky
gran@classic.chem.msu.su


Dear Leira,

with Firefly, GDIIS in DLCs is especially efficient as GDIIS'
engine is tightly coupled with DLC's engine so that GDIIS knows
better how to proceed in difficult cases.

Kind regards,
Alex Granovsky


On Mon Jun 17 '13 3:02am, Leira Ruth A. F. wrote
------------------------------------------------
>Dear Sirs,

>Thank you for the link and the excerpt! So GDIIS is really effective that it is the default for Firefly 8... Does anyone know when will be the release of the manual?

>Gratefully,
>Leira

>On Sun Jun 16 '13 3:42pm, Thomas wrote
>--------------------------------------
>>In addition to Pedro's paper, below is an excerpt from the upcoming Firefly 8.0.0 manual.

>>

GDIIS (geometry optimization using direct inversion in the iterative sub-space) is
an extrapolation method analogous to the DIIS method used for the wavefunction 
optimization. The implementation used in Firefly is unique and uses ideas presented in 
references 5 and 6. GDIIS is usually superior to RFO and QA, especially on flat regions 
on the PES. For this reason, it is the default optimizer.

5. S. Vogel, T. H. Fischer, J. Hutter, H. P. Luthi Int. J. Quantum Chem. 45, 6, 679-688 (1993)
6. H. Sellers Int. J. Quantum Chem. 45, 1, pages 31-41 (1993)

>>Kind regards,
>>Thom
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