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[求助] 如何计算静电势ESP以及作图

这是论文原文，原图见附件。。。。没做过静电势ESP，请问如何用高斯算，再用什么软件作图？
3.3. Electronic Static Potential. The high oxidation potential
of sulfone molecules indicates great difficulty in removing an
electron from the molecules containing a highly polar sulfone
group. Electronic static potential (ESP) is commonly utilized to
display the polarity and stability of molecules. ESP mapped on
the isosurface (0.001 au) of electronic density of EMES (as a
representative of the ether-functionalized sulfone solvent) was
plotted in Figure 10. The very negative electrostatic potential on
the sulfone oxygen (43.5 kcal/mol) and two strong positive
electrostatic potential areas along the extension of the oxygen
sulfur covalent bonds (31.2 kcal/mol) lead to a large polarity,
which can be explained by the concept of σ-hole. The large
polarity of the sulfone group also helps dissolve the Li salt and
the high cathodic stability.

ESP.jpg

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1楼 2013-01-11 11:24:57

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8楼: Originally posted by mu00mu8 at 2013-01-15 15:45:16
New Mapped Surface时选取的是ESP。Total Density是生成cube时的选项。具体的原理我也不太懂，不过小木虫上的其他人是这么做的。没有用过mutiwfn，不知道mutiwfn做出来的图什么样，不过根据我做过的ESP的图来看，楼 ...

哦，谢谢了，用multiwfn其实也可以生成cube文件然后用GV处理，我试一下谢谢啦