The good agreement between excited-state geometries, g abs and g lum , calculated with EOM-CCSD and B3LYP for the two test molecules K2 and K14 led the authors to employ B3LYP/aug-cc-pVDZ geometry optimizations for both S 0 and S 1 states for the remaining compounds; transition energies and dipolar ( D 01 and D 10 ) and rotational strengths ( R 01 and R 10 ) were evaluated with the EOM-CCSD, B3LYP, and CAM-B3LYP methods. An interesting trend emerges in | g abs | and | g lum | values where, in nearly all cases, the values calculated with CAM-B3LYP lie between those calculated with EOM-CCSD and B3LYP.
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Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design.
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