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Re^4: How to improve convergence

Richard
bonarlaw@liv.ac.uk


See attached example - you can turn off the 'DFT-DCP' effect by setting ECP=none. The only limitation in Firefly is that you are likely to hit linear dependence problems with extended systems.

Richard

On Tue Dec 29 '09 10:56am, Vyacheslav wrote
-------------------------------------------
>Dear Richard,
>thank you very much for your ref. I did not know about this work. I see that it has the big resonance. This method can be really used in Firefly?
>Vyacheslav
>--------------------------------------------------
>
>
>On Mon Dec 28 '09 2:24am, Richard wrote
>---------------------------------------
>>Vyacheslav

>>Just to add to what Sanya said, you might like to check out J. Phys. Chem. A 2008, 112, 10968 for a method which produces DFT-D like effects and can be used with the current version of Firefly.

>>Richard
>>
>

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