Arbitrary DFT functonal with long-range correction

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Addiw7
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Arbitrary DFT functonal with long-range correction

Post by Addiw7 » 12 Apr 2017, 13:40

Dear Dalton Users,

Is it possible to add long-range correction for an arbitrary DFT functional in Dalton 2016? For instance I would like to do LC-B1LYP calculations of
two-photon absorption coefficients.

Best wishes,
Dawid Grabarek

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magnus
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Re: Arbitrary DFT functonal with long-range correction

Post by magnus » 14 Apr 2017, 10:48

AFAIK this is not possible in Dalton, but perhaps it can be done with LSDalton utilizing the XCFun DFT library.

Addiw7
Posts: 59
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: Arbitrary DFT functonal with long-range correction

Post by Addiw7 » 15 Apr 2017, 21:39

Thank you for letting me know.

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