|
|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-117 |
| Subject |
Accurate prediction of reaction barrier height by analyzing DFT errors |
| Authors |
Suhwan Song, Eunji Sim*
Department of Chemistry, Yonsei University, Korea
|
| Abstract |
Many systematic errors of semilocal DFT (GGAs and hybrids) are due to errors in the self-consistent density, and so can be reduced by using a more accurate density. For anions, radicals in solution, stretched bonds, reaction barrier heights, and even transition metal complexes, DFT results are substantially improved by using Hartree-Fock densities (called HF-DFT). We revisit the case of reaction barriers, showing that while HF-DFT can reduce barrier height errors by a factor of 2 or 3, even for hybrid functionals, different classes of barriers behave in different ways. |
| E-mail |
nesquik91@yonsei.ac.kr |
|
121st General Meeting of the KCS