A Quantum Dynamics Study on the Hyperfluorescence Mechanism

Calculation outputs related to the papers; A Quantum Dynamics Study on the Hyperfluorescence MechanismREADME::This dataset contains the following calculation outputs.-----------------------------Calculation on TBPe:-----------------------------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.outCoupling 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.outElectronic 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.outElectronic 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.outDynamics:-----------------------------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'.inpWithout 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-----------------------------Calculation on TBRb:-----------------------------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.outCoupling 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.outElectronic 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

与论文相关的计算结果；关于超荧光机制量子动力学研究README::本数据集包含以下计算输出。-----------------------------TBPe的计算：-----------------------------电子结构（#State指TBPe的电子态）-----------------------------TBPE的几何优化输出：............OPTIMISATION_#State.outTBPe的优化几何结构：.....................GEOMETRY_#State.xyzTBPe基态频率输出：..........FREQUENCIES_S0.outTBPe的电子结构计算：.........ELECTRONIC_STRUCTURE_#State.outTBPe的梯度计算输出：..............GRADIENT_#State.out耦合计算：（#Distance对应分子间距离的平方根/3）-----------------------------沿分子间距离的电子结构 + FED耦合：在Au-Cz共面几何构型下，单重态：.....COUPLING-COPLANAR-R#Distance-SINGLETS.out在Au-Cz共面几何构型下，三重态：.....COUPLING-COPLANAR-R#Distance-TRIPLETS.out在Au-Cz垂直几何构型下，单重态:.COUPLING-PERPENDICULAR-R#Distance-SINGLETS.out在Au-Cz垂直几何构型下，三重态:.COUPLING-PERPENDICULAR-R#Distance-TRIPLETS.out沿Au-Cz扭转角varphi的电子结构 + FED耦合：（#Angle指varphi的值）在距离14的位置，单重态：.................COUPLING-PHI#Angle-SINGLETS.out在距离14的位置，三重态：.................COUPLING-PHI#Angle-TRIPLETS.out沿 heta_i的电子结构 + FED耦合：（#Angle指theta角度的值）在距离14和共面几何构型下：...COUPLING-THETAx-#Angle.out在距离14和共面几何构型下：...COUPLING-THETAy-#Angle.out在距离14和共面几何构型下：...COUPLING-THETAz-#Angle.out动力学：-----------------------------对于不同varepsilon'值的T1 TBPe状态：（#Epsilon'指epsilon'的值）操作文件：...................................DYNAMICS_T1_#Epsilon'.op输入文件：......................................DYNAMICS_T1_#Epsilon'.inp未包含T1 TBPe状态，针对不同S1E能量的计算：（#Epsilon指epsilon的值）操作文件：...................................DYNAMICS_noT1_#Epsilon.op输入文件：......................................DYNAMICS_noT1_#Epsilon.inp-----------------------------TBRb的计算：-----------------------------电子结构（#State指TBRb的电子态）-----------------------------TBRb的几何优化输出：............TBRb_OPTIMISATION_#State.outTBRb的优化几何结构：.....................TBRb_GEOMETRY_#State.xyzTBRb基态频率输出：..........TBRb_FREQUENCIES_S0.outTBRb的电子结构计算：.........TBRb_ELECTRONIC_STRUCTURE_#State.outTBRb的梯度计算输出：..............TBRb_GRADIENT_#State.out耦合计算：（#Distance对应分子间距离的平方根/3）-----------------------------沿分子间距离的电子结构 + FED耦合：在Au-Cz共面几何构型下，单重态：.....TBRb_COUPLING-COPLANAR-R#Distance-SINGLETS.out在Au-Cz共面几何构型下，三重态：.....TBRb_COUPLING-COPLANAR-R#Distance-TRIPLETS.out在Au-Cz垂直几何构型下，单重态:.TBRb_COUPLING-PERPENDICULAR-R#Distance-SINGLETS.out在Au-Cz垂直几何构型下，三重态:.TBRb_COUPLING-PERPENDICULAR-R#Distance-TRIPLETS.out沿Au-Cz扭转角varphi的电子结构 + FED耦合：（#Angle指varphi的值）在距离14的位置，单重态：.................TBRb_COUPLING_PHI#Angle-SINGLETS.out