标题: 使用multiwfn进行AIM电荷布局分析出现报错信息 [打印本页] 作者Author: mengxuan 时间: 2021-9-14 10:23 标题: 使用multiwfn进行AIM电荷布局分析出现报错信息 请问在使用multiwfn进行AIM电荷布局分析时出现报错信息： Integrating in trust sphere... Warning: Unable to determine the attractor 1 belongs to which atom! If this is a non-nuclear attractor, simply press ENTER button to continue. If you used pseudopotential and this attractor corresponds to the cluster of all maxima of its valence electron, then input the index of this atom (e.g. 9). Else you should input q to return and regenerate basins with smaller grid spacing.
回车计算出来之后原子数多于真实体系的，导致结果不准确。请问有没有人遇见过这种情况，应该如何解决。