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Abstract
We have developed a density functional tight-binding model for hydrocarbon excited state dynamics by referencing to high-level electronic structure theory and incorporating a many-body repulsive energy. We then validate our model against n-octane geometry optimizations, bond dissociation scans, and vibrational frequencies. Our model is approximately 1000 times more efficient than hybrid time-dependent density functional theory calculations with comparable accuracy. Our efforts enable longer timescale excited state simulations of photochemistry and scattering of incident radiation.
Supplementary materials
Title
Supporting Information
Description
Example ORCA 5.0.4 and DFTB+ v.24.1 input files, tabulations of computed energies, and the xyz coordinates of geometry optimized structures discussed in this manuscript are provided in the Supplement Information PDF file.
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Title
Additional Supporting Information
Description
skdef.hsd (skprogs input used to generate skfs)
H-C.skf (skf file)
H-H.skf (skf file)
H-Q.skf (skf file)
C-C.skf (skf file)
C-H.skf (skf file)
C-Q.skf (skf file)
Q-C.skf (skf file)
Q-H.skf (skf file)
Q-Q.skf (skf file)
ANI-Data-Acetylene-Ethylene-59Frames.xyzf (xyzf file; needed for ChIMES force matching)
fm_setup.in (ChIMES least squares optimization input file)
params (ChIMES params file; needed for DFTB/ChIMES calculations)
ST_PBE.txt (456 singlet-triplet gaps from initial PBE DFTB radii scans)
IE_PBE.txt (456 ionization energies from initial PBE DFTB radii scans)
EA_PBE.txt (456 electron affinity absolute values from initial PBE DFTB radii scans)
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