Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT
نویسندگان
چکیده
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for the computation of single-particle excitation energies, particular, lower bound excited singlet states, which primary interest photochemistry. This takes inspiration from recently developed Becke’s exciton model, where key step constitutes accurate evaluation correlated singlet–triplet splitting energy. It introduces non-empirical both “adiabatic connection theorem” and “virial to analyze role 2e\(^-\) integral such calculations. The latter quantity is efficiently mapped onto real grid computed accurately using purely numerical strategy. Illustrative calculations performed on 10 \(\pi \)-electron chromophores within Cartesian implementation pseudopotential Kohn–Sham (KS) DFT, our laboratory, taking SBKJC-type basis functions B3LYP approximation. triplet energies corresponding first singly configuration found be excellent agreement with TD-B3LYP Further, perform same set larger molecular systems asymptotically corrected LC-BLYP, addition B3LYP. A systematic comparison theoretical best estimates demonstrates viability suitability current approach determining optical gaps, combining predictive accuracy moderate computational cost.
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2021
ISSN: ['1432-2234', '1432-881X']
DOI: https://doi.org/10.1007/s00214-020-02699-5