DOI: 10.25405/data.ncl.12752555.v1
title: A Quantum Dynamics Study on the Hyperfluorescence Mechanism

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