（2）几何构型优化（Geometry Optimization） 几何构型优化是使用程序设定的方式，通过反复调变键参数，沿着势能曲线到达最小值以找到体系能量最低的稳定构型。
基于32个网页-相关网页
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。
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.
应用推荐