MNDO calculations on hydrogen bonds. Modified function for core-core repulsion

Modified regional self-interaction corre

Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

✍ Ayako Nakata; Takao Tsuneda; Kimihiko Hirao 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB

## Abstract A modified regional self‐interaction correction (mRSIC) method is proposed for obtaining accurate core‐excitation energies in time‐dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592