TD-DFT 含时密度泛函理论 ; 和含时密度泛函 ; 时密度泛函理论 ; 采用含时密度泛函理论
TD-DFT方法 TD-DFT method
DFT and TD-DFT DFT和TD
TD-DFT calculation 含时密度泛函理论
the td-dft method 含时密度泛函方法
The electronic excited-state conformations and vibrational absorption spectra of hydrogen-bonded systems are calculated by the TDDFT method.
我们使用含时密度泛函理论方法计算了该体系的激发态构型、电子光谱和红外光谱。
参考来源 - 氨基邻苯二甲酰亚胺体系的激发态氢键动力学·2,447,543篇论文数据，部分数据来源于NoteExpress
At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground - and excited-state geometries, respectively.
在含时密度泛函方法水平上，我们以分子的基态、激发态优化几何为基础分别研究了它们的吸收和磷光性质。
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。
The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.
用含时密度泛函理论TD DFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究，在几何构型优化的基础上，计算了其垂直电子激发能。
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