Implementation of analytical excited state gradients for open-shell systems in time-dependent density functional theory plus tight binding (TDDFT+TB) method.
Saved in:
| Title: | Implementation of analytical excited state gradients for open-shell systems in time-dependent density functional theory plus tight binding (TDDFT+TB) method. |
|---|---|
| Authors: | Samarasinghe, D. Sulalith N. D.1, Havenridge, Shana1, Aikens, Christine M.1 cmaikens@ksu.edu |
| Source: | Journal of Chemical Physics. 6/7/2026, Vol. 164 Issue 21, p1-11. 11p. |
| Database: | Academic Search Ultimate |
Be the first to leave a comment!
