SCM - Output搜索“ Atomic Charge Analysis”,可以看到列出了Hirshfeld、Voronoi、CM5、Mulliken几种原子电荷:
Atomic Charge Analysis
Deformation charges with respect to neutral atoms.
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Atom Hirshfeld Voronoi CM5 Mulliken
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1 O -0.001 -0.009 -0.004 -0.026
2 O 0.026 0.022 0.023 0.008
3 O -0.301 -0.281 -0.636 -0.589
4 H 0.134 0.133 0.305 0.302
5 H 0.142 0.135 0.311 0.304
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Total: 0.000 0.000 0.000 0.000
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