Mulliken atomic charges 1 1 N -0.813190 2 C -0.129187 3 C 0.917357 4 C ...
我想计算NO+离子各个核的电荷分布,但是发现用不同的方法得到的结果都不一样. 我的输入是这样的: % Chk=NO # lsda/3-21g NO 3-21g 1 1 N -0.5755 0.0 0.0 O 0.5755 0.0 0.0 输出是这样的: Mulliken atomic charges: 1 1 N 0.782789 2 O 0.217211 Sum of Mulliken charges= 1.00000 我自己用不同的...
1) atomic net charge Mulliken成键布居 1. Theatomic net charges,Mulliken's overlap population and molecule frontier orbital energy were researched by the numbers. 计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。 2) Mulliken population ...
Gaussian view得到的是Mulliken atomic charges， 没有找到bond Mulliken charge，结果里为什么不显示呢？