Using a non-empirically tuned range-separated DFT approach, we study both the
quasiparticle properties (HOMO-LUMO fundamental gaps) and excitation energies
of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil).
Our calculations demonstrate that a physically-motivated, first-principles
tuned DFT approach accurately reproduces results from both experimental
benchmarks and more computationally intensive techniques such as many-body GW
theory. Furthermore, in the same set of nucleobases, we show that the
non-empirical range-separated procedure also leads to significantly improved
results for excitation energies compared to conventional DFT methods. The
present results emphasize the importance of a non-empirically tuned
range-separation approach for accurately predicting both fundamental and
excitation gaps in DNA and RNA nucleobases.Comment: Accepted by the Journal of Chemical Theory and Computatio
