A Quantum Dynamics Study on the Hyperfluorescence Mechanism

Calculation outputs related to the papers; <br>A Quantum Dynamics Study on the Hyperfluorescence Mechanism<br><br>README::<br><br><div>This dataset contains the following calculation outputs.</div><div><br></div><div>-----------------------------</div><div>Calculation on TBPe:</div><div>-----------------------------</div><div><br></div><div>Electronic Structure (#State refers to the electronic state of TBPe)</div><div>-----------------------------</div><div>Geometry optimisation outputs of TBPE:............OPTIMISATION_#State.out</div><div>Optimised geometries of TBPe:.....................GEOMETRY_#State.xyz</div><div>Ground state frequencies output of TBPe:..........FREQUENCIES_S0.out</div><div>Electronic structure calculation of TBPe:.........ELECTRONIC_STRUCTURE_#State.out</div><div>Gradient calculation output of TBPe:..............GRADIENT_#State.out</div><div><br></div><div>Coupling calculations: (#Distance corresponds to the intermolecular distance/sqrt(3) )</div><div>-----------------------------</div><div>Electronic structure + FED couplings along the intermolecular distance:</div><div>At the Au-Cz Co-planar geometry for Singlets:.....COUPLING-COPLANAR-R#Distance-SINGLETS.out</div><div>At the Au-Cz Co-planar geometry for Triplets:.....COUPLING-COPLANAR-R#Distance-TRIPLETS.out</div><div>At the Au-Cz Perpendicular geometry for Singlets:.COUPLING-PERPENDICULAR-R#Distance-SINGLETS.out</div><div>At the Au-Cz Perpendicular geometry for Triplets:.COUPLING-PERPENDICULAR-R#Distance-TRIPLETS.out</div><div><br></div><div>Electronic structure + FED couplings along the Au-Cz Torsion \varphi: (#Angle refers to the values of \varphi)</div><div>At a distance of 14 for Singlets:.................COUPLING-PHI#Angle-SINGLETS.out</div><div>At a distance of 14 for Triplets:.................COUPLING-PHI#Angle-TRIPLETS.out</div><div><br></div><div>Electronic structure + FED couplings along \theta_i: (#Angle refers to the values of the theta angles)</div><div>At a distance of 14 and the co-planar geometry:...COUPLING-THETAx-#Angle.out</div><div>At a distance of 14 and the co-planar geometry:...COUPLING-THETAy-#Angle.out</div><div>At a distance of 14 and the co-planar geometry:...COUPLING-THETAz-#Angle.out</div><div><br></div><div>Dynamics:</div><div>-----------------------------</div><div><br></div><div>With the T1 TBPe state for different \varepsilon' values: (#Epsilon' refers to the value of epsilon')</div><div>Operator files:...................................DYNAMICS_T1_#Epsilon'.op</div><div>Input files:......................................DYNAMICS_T1_#Epsilon'.inp</div><div><br></div><div>Without the T1 TBPe state for different energies of S1E: (#Epsilon refers to the value of epsilon)</div><div>Operator files:...................................DYNAMICS_noT1_#Epsilon.op</div><div>Input files:......................................DYNAMICS_noT1_#Epsilon.inp</div><div><br></div><div><br></div><div>-----------------------------</div><div>Calculation on TBRb:</div><div>-----------------------------</div><div><br></div><div>Electronic Structure (#State refers to the electronic state of TBRb)</div><div>-----------------------------</div><div>Geometry optimisation outputs of TBRb:............TBRb_OPTIMISATION_#State.out</div><div>Optimised geometries of TBRb:.....................TBRb_GEOMETRY_#State.xyz</div><div>Ground state frequencies output of TBRb:..........TBRb_FREQUENCIES_S0.out</div><div>Electronic structure calculation of TBRb:.........TBRb_ELECTRONIC_STRUCTURE_#State.out</div><div>Gradient calculation output of TBRb:..............TBRb_GRADIENT_#State.out</div><div><br></div><div>Coupling calculations: (#Distance corresponds to the intermolecular distance/sqrt(3) )</div><div>-----------------------------</div><div>Electronic structure + FED couplings along the intermolecular distance:</div><div>At the Au-Cz Co-planar geometry for Singlets:.....TBRb_COUPLING-COPLANAR-R#Distance-SINGLETS.out</div><div>At the Au-Cz Co-planar geometry for Triplets:.....TBRb_COUPLING-COPLANAR-R#Distance-TRIPLETS.out</div><div>At the Au-Cz Perpendicular geometry for Singlets:.TBRb_COUPLING-PERPENDICULAR-R#Distance-SINGLETS.out</div><div>At the Au-Cz Perpendicular geometry for Triplets:.TBRb_COUPLING-PERPENDICULAR-R#Distance-TRIPLETS.out</div><div><br></div><div>Electronic structure + FED couplings along the Au-Cz Torsion \varphi: (#Angle refers to the values of \varphi)</div><div>At a distance of 14 for Singlets:.................TBRb_COUPLING_PHI#Angle-SINGLETS.out</div>