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Functionals in lsDalton

Posted: 04 Jun 2015, 09:12
by merle_uudsemaa
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
data.

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?

Re: Functionals in lsDalton

Posted: 09 Jun 2015, 09:46
by olav
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.

Regards,
Olav