QUESTDB_website/data/publis/10/1021/acs/jctc/1c00226/abstract.html

With the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly accurate vertical transition energies for intramolecular charge-transfer transitions occurring in (π-conjugated) molecular compounds. To this end, we apply a composite protocol consisting of linear-response CCSDT excitation energies determined with Dunning’s double-ζ basis set corrected by CC3/CCSDT-3 energies obtained with the corresponding triple-ζ basis. Further basis set corrections (up to aug-cc-pVQZ) are obtained at the CCSD and CC2 levels. We report 30 transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, β-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene, nitrodimethylaniline, nitropyridine