Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence

Calculation outputs related to the paper:

Tailoring Donor-Acceptor Emitters to Minimise Localisation Induced Quenching of Thermally Activated Delayed Fluorescence

Thomas James Penfold, Julien Eng   

README

#MOL refers to the molecule and can be: D1-A1 D2-A1 D2-A2 D2-A3 D2-A4 D2-A5 D2-A6 D2-A7 D2-A8 D3-A1 D4-A1

Ground state optimisation:........................OPTIMISATION_GS_#MOL.out

S1 optimisation:..................................OPTIMISATION_S1_#MOL.out

S1 Symmetry optimisation:.........................OPTIMISATION_S1SYM_#MOL.out

Electronic structure at the GS geo:...............ELECTRONIC_STRUCTURE_GS_#MOL.out

Electronic structure at the S1 geo:...............ELECTRONIC_STRUCTURE_S1_#MOL.out

Electronic structure at the S1 Sym. geo:..........ELECTRONIC_STRUCTURE_S1SYM_#MOL.out

ab initio molecular dynamics in the GS............AIMD_GS_#MOL.out

ab initio molecular dynamics in S1................AIMD_S1_#MOL.out