A Quantum Dynamics Study on the Hyperfluorescence Mechanism

Yvelin Giret, Julien Eng, Thomas Pope & Thomas Penfold
Calculation outputs related to the papers;
A Quantum Dynamics Study on the Hyperfluorescence Mechanism

README::

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.out
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...
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