DFT functionals

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Joanna
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DFT functionals

Post by Joanna » 18 Dec 2013, 14:59

I have received a question whether it was possible to 'construct' DFT functionals in DALTON:
CVR-B3LYP
BmBLYP
SRC1-BLYP
LCgau-core-BOP
None of these functionals are available in Dalton by standard means, as they need some decomposition into short-range and long-range regimes. Hope I'm not incorrect..

Hope one of you knows.

All the best,
Joanna

olav
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Re: DFT functionals

Post by olav » 18 Dec 2013, 15:50

Well nothing is impossible, but looking up the first functional only, I would have to say that the answer is "not possible without considerable programming effort".

Cheers,
Olav

Joanna
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Re: DFT functionals

Post by Joanna » 20 Dec 2013, 06:45

Thank you.
This is what I suspected.

All the best,
Joanna

Toney
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Re: DFT functionals

Post by Toney » 14 Dec 2014, 12:13

functionals are available in Dalton???
gets

arnfinn
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Re: DFT functionals

Post by arnfinn » 15 Dec 2014, 12:48


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