Search found 1 match

by merle_uudsemaa
04 Jun 2015, 09:12
Forum: Running LSDalton
Topic: Functionals in lsDalton
Replies: 1
Views: 6177

Functionals in lsDalton

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 bett...