Functionals in lsDalton

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Posts: 1
Joined: 04 Jun 2015, 09:05
First name(s): Merle
Last name(s): Uudsemaa
Affiliation: NICPB
Country: Estonia

Functionals in lsDalton

Post by merle_uudsemaa » 04 Jun 2015, 09:12

We use Dalton and lsDalton software to calculate OPA oscillator strengths
and TPA probabilities and cross-sections.

We have carried out linear response calculations using CAM—B3LYP, B3LYP
and PBE0 functionals. For our organometallic system with the transition
metal ion the PBE0 functional gives better agreement with experimental

We are looking forward to calculate the TPA probabilities as well.
However, it looks like the PBE0 is still not supported for QR calculations
in 2015-0 release. Any ideas when the PBE0 functional will be
available for quadratic response calculations?

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

Re: Functionals in lsDalton

Post by olav » 09 Jun 2015, 09:46

There are alternative DFT implementations in development versions of Dalton, and one of them may be made available for the next release, i.e. earliest in 2016. The current implementation has limitations when it comes to a class of functionals (not only PBE0), and there is no active development on that.


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