vasp计算bader电荷求助 - 第一性原理 (First Principle) - 计算化学公社
26 June 2025 admin
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小弟，用medea-vasp算噻吩的bader电荷，也正常算好了。但是不知道怎么分析结果 。求大神指导一下。噻吩有孤对电子，但是噻吩的结构优化，和bader电荷计算，都没有在自旋极化下进行。这里原子序数只有1到9怎么区分到底是哪个原子呢。
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