DFT functionals

Use this forum for general discussions of topics that don't fit in the other forums
Post Reply
Joanna
Posts: 116
Joined: 27 Aug 2013, 16:38
First name(s): Joanna
Last name(s): Kauczor
Affiliation: Helsinki
Country: Finland

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
Top
olav
Posts: 145
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

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
Top
Joanna
Posts: 116
Joined: 27 Aug 2013, 16:38
First name(s): Joanna
Last name(s): Kauczor
Affiliation: Helsinki
Country: Finland

Re: DFT functionals

Post by Joanna » 20 Dec 2013, 06:45

Thank you.
This is what I suspected.

All the best,
Joanna
Top
Toney
Posts: 1
Joined: 14 Dec 2014, 12:12
First name(s): Naveed
Last name(s): saber
Affiliation: Master
Country: Pakistan

Re: DFT functionals

Post by Toney » 14 Dec 2014, 12:13

functionals are available in Dalton???
gets
Top
arnfinn
Posts: 231
Joined: 28 Aug 2013, 08:02
First name(s): Arnfinn
Middle name(s): Hykkerud
Last name(s): Steindal
Affiliation: UiT
Country: Norway
Location: UiT The Arctic University of Norway

Re: DFT functionals

Post by arnfinn » 15 Dec 2014, 12:48

You can find a list in this post:
http://daltonprogram.org/forum/viewtopi ... 2053#p2053
Top
Post Reply

Return to “General discussions”

Who is online

Users browsing this forum: No registered users and 1 guest