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Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics
Zeng, Qiao, Liu, Jie, Liang, WanZhenVolume:
140
Language:
english
Journal:
The Journal of Chemical Physics
DOI:
10.1063/1.4863563
Date:
May, 2014
File:
PDF, 1.22 MB
english, 2014