Gao Research Group

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Citation

Zhao, R.; Hettich, C.P.; Chen, X.; Gao, J.. npj Computational Material, 2021, 7, 148

Publication URL

https://doi.org/10.1038/s41524-021-00624-3

Publication Year

Image

Potential energy curves of adiabatic (solid curves) and diabatic states (dotted curves) of NH3 → F2.

Publication Number

281

Image

Potential energy curves of adiabatic (solid curves) and diabatic states (dotted curves) of NH3 → F2.