用含时密度泛函理论TDDFT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。
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AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
首先，采用高精度计算基组，对不同反应路径在不同自旋态势能面上的各驻点的几何构型进行了优化。
Firstly, for each reaction system, all molecular geometries were fully optimized on respective ground state and the lowest excited state PESs by high-level quantum chemistry calculation methods.
对硝基芳烃类衍生物进行半经验分析轨道MNDO计算，求得全优化几何构型和电子结构。
Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.
SDD水平上优化了反应物、过渡态、中间体和产物的几何构型。
The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level.
SDD水平上优化了反应物、过渡态、中间体和产物的几何构型。
The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level.
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