I am interested in calculating a transition from excited triplet to excited singlet, oscillator strength corresponding to that, can anyone help me in this regard ? if it is not possible using gaussian 09, please let me know how it can be done computationally ? (I mean by any other software is it possible to calculate).
Dear Vikram. The singlet-triplet transition is a not allowed transition, then, in g09 (and in other softwares) oscillator strengh for S-T transition is zero. I am not sure, but in ADF software, you could to obtain oscillator strengh for this transition by Spin-Orbit relativistics effects, but you must to revise about this.
Thank you, dear Diego Cortés-Arriagada and T. Goumans, i am aware of the fact that the transitions are forbidden from spin selection rules and to achieve such kind of transition we employ heavy metals which facilitate the transfer by spin orbit coupling, recently an article was published in Nature, where they achieved this peculiar transition commonly called thermally activated delayed fluorescence without the use of heavy element . Thank you once again for your kind reply.
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