Tuning range-separated DFT functionals for accurate orbital energy modeling of conjugated molecules
نویسندگان
چکیده
منابع مشابه
Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals.
A range of tuning methods, for enforcing approximate energy linearity through a system-by-system optimization of a range-separated hybrid functional, are assessed. For a series of atoms, the accuracy of the frontier orbital energies, ionization potentials, electron affinities, and orbital energy gaps is quantified, and particular attention is paid to the extent to which approximate energy linea...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2015
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2015.07.022