抄録
The CVB3LYP functional, which has been developed for evaluating both, core and valence excitation energies with high accuracy, is applied to real-time time-dependent density functional theory (RT-TDDFT) calculations. The core excitation energies from the Is orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.
| 本文言語 | English |
|---|---|
| ページ（範囲） | 407-409 |
| ページ数 | 3 |
| ジャーナル | Chemistry Letters |
| 巻 | 39 |
| 号 | 4 |
| DOI | |
| 出版ステータス | Published - 2010 |
ASJC Scopus subject areas
- 化学 (全般)