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<p>We investigated the shape resonances of DNA and RNA nucleobases using time-dependent density functional theory (TD-DFT). Benchmark calculations are conducted on gas-phase thymine using a range of DFT functionals to identify the most suitable one for subsequent studies. Resonance transition energies are obtained through the TD-DFT/RVP stabilization method and compared with EA-EOM-DLPNO-CCSD reference values to evaluate the performance of various functionals. The comparison reveals that CAM-B3LYP yields the smallest deviations relative to the EA-EOM-DLPNO-CCSD/RVP results. Consequently, resonance positions and widths for all DNA and RNA nucleobases are computed using stabilization plots generated with the TD-DFT with CAM-B3LYP functional. The calculated resonance positions for low-lying resonance states of all nucleobases are within ±0.4 eV of those from the EA-EOM-DLPNO-CCSD method, except for the high-lying 3<i>π</i>* and 4<i>π</i>* resonance of adenine. Resonance widths are largely underestimated, except for cytosine.</p> Graphical Abstract <p></p>

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How good is the time-dependent DFT method for simulating anionic shape resonances of DNA nucleobases?

  • 期刊论文

  • 发表日期：

    2025年12月8日

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  • Sneha Arora,
  • S J Jishnu Narayanan,
  • Achintya Kumar Dutta

摘要

We investigated the shape resonances of DNA and RNA nucleobases using time-dependent density functional theory (TD-DFT). Benchmark calculations are conducted on gas-phase thymine using a range of DFT functionals to identify the most suitable one for subsequent studies. Resonance transition energies are obtained through the TD-DFT/RVP stabilization method and compared with EA-EOM-DLPNO-CCSD reference values to evaluate the performance of various functionals. The comparison reveals that CAM-B3LYP yields the smallest deviations relative to the EA-EOM-DLPNO-CCSD/RVP results. Consequently, resonance positions and widths for all DNA and RNA nucleobases are computed using stabilization plots generated with the TD-DFT with CAM-B3LYP functional. The calculated resonance positions for low-lying resonance states of all nucleobases are within ±0.4 eV of those from the EA-EOM-DLPNO-CCSD method, except for the high-lying 3π* and 4π* resonance of adenine. Resonance widths are largely underestimated, except for cytosine.

Graphical Abstract