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
DFT functionals
Re: DFT functionals
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
Cheers,
Olav
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Re: DFT functionals
Thank you.
This is what I suspected.
All the best,
Joanna
This is what I suspected.
All the best,
Joanna
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Re: DFT functionals
You can find a list in this post:
http://daltonprogram.org/forum/viewtopi ... 2053#p2053
http://daltonprogram.org/forum/viewtopi ... 2053#p2053
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