2016年6月19日 · 我大师兄先利用晶体数据得到原子坐标，再用Gaussian做dft画出了最高占据晶体轨道(HOCO)、最低非占据晶体轨道(LUCO)。 问题来了，现在想知道这些轨道的金属和配位基的electron contribution。

2020年3月26日 · 在实际计算中，分子体系通过DFT计算得到自洽的分子轨道能级，HOMO-LUMO不等于fundamental gap，在固体体系计算中，通过DFT计算同样得到自洽的能带能级，程序一般将HOCO-LUCO定义为band gap, 文章提到固体中bandgap=fundamental gap, 从而导致fundamental gap = HOCO-LUCO, 为什么都是自 ...

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2023年10月23日 · 求助各位老师朋友，我在利用vaspkit生成价带顶和导带底的晶体轨道时，即HUCO/LUCO（类似于HUMO/LUMO），不能画出教程中轨道图，计算了小分子也不可以，同样只在八个角有数 ...,计算化学公社

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