求助bader电荷分析怎么判断得失电子情况呢 - 第一性原理 (First Principle) - 计算化学公社
26 June 2025 admin
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，1是第一个原子， x,y,z是原子的笛卡尔坐标。CHARGE是原子的bader电荷，这个是最主要的。。。然后是最小距离，原子体积。。。 NUMBER OF ELECTRONS: 64.0000 是你算的这个体系总共64个电子。 AVF.dat 我也不懂啥意思，不过，从名字上看，就是atom volume file BCF.dat 就是 ...
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