A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
作者： Christoph Bannwarth , Stefan Grimme
DOI: 10.1016/J.COMPTC.2014.02.023
关键词:
摘要: … energies to TD-DFT, it suffers from the fact that it is not gauge invariant and oscillator and … simplifications made in the sTDA method to the TD-DFT formalism (Eq. (1)) in order to improve …
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