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[波函数分析交流] Differences between ELF and LOL, and why ELF is preferred over LOL ?

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发表于 Post on 2022-6-12 19:37:06 | 显示全部楼层 Show all |阅读模式 Reading model
Hi everyone,
I used to utilize the ELF as a tool for bonding analysis, and recently I read about LOL in Multiwfn manual, and it says that it has some similarity against ELF, and i thought to ask about it before i use it.
A quick research in the literature, I find out that there is a very very little use of LOL compared to ELF, i don't know why ? is it ELF results are more confident and faisable than LOL ?
I decided to give LOVE a try, but i faced some difficulties like visualising attractors and isosurface like i was doing with ELF.
I hope that you could help me




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发表于 Post on 2022-6-12 21:56:12 | 显示全部楼层 Show all
"ELF is preferred over LOL" is not always true.
Though ELF and LOL were defined based on very different physical ideas, the information conveyed by them are often very similar, and either of them can be used. Sometimes LOL presents better graphical effect, while sometimes ELF is better. You can try both of them.

An unfavorable feature of ELF map is that the high localization region around hydrogen is always somewhat overestimated, making hydrogens occupy a large part of the map. I dislike this character.

LOL is indeed not as popular as ELF, in my viewpoint, the main reason is that LOL was defined much later than ELF, and meantime advantage of LOL over ELF is not strong, therefore LOL is not well known and often overlooked by researchers. In fact, the value of LOL is much underestimated in theoretical chemistry community.

It is worth to note that LOL-pi is very useful and has unique value. As illustrated in Theoretical Chemistry Accounts (2020) 139:25 (https://doi.org/10.1007/s00214-019-2541-z), LOL-pi is able to very clearly and elegantly represent delocalization path of pi electrons, while ELF-pi does not have such a good capability.

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 楼主 Author| 发表于 Post on 2022-6-13 19:55:11 | 显示全部楼层 Show all
sobereva 发表于 2022-6-12 21:56
"ELF is preferred over LOL" is not always true.
Though ELF and LOL were defined based on very diffe ...

Dear Professor,
I'm so grateful to you for the valuable information about LOL, and i would like to know if is it possible to exploit LOL just like ELF, i mean locating attractors, visualize the colored isosurface ?

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发表于 Post on 2022-6-13 20:37:55 | 显示全部楼层 Show all
zako 发表于 2022-6-13 19:55
Dear Professor,
I'm so grateful to you for the valuable information about LOL, and i would like t ...

It is possible, and fully supported by Multiwfn
北京科音自然科学研究中心http://www.keinsci.com)致力于计算化学的发展和传播,长期开办最高质量的各种计算化学类培训:初级量子化学培训班基础(中级)量子化学培训班分子动力学与GROMACS培训班量子化学波函数分析与Multiwfn程序培训班。这些培训是计算化学快速入门以及全面系统性提升研究水平的最佳途径,培训各种相关信息见《北京科音办的培训班FAQ》
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 楼主 Author| 发表于 Post on 2022-6-14 04:30:36 | 显示全部楼层 Show all
sobereva 发表于 2022-6-13 20:37
It is possible, and fully supported by Multiwfn

I would like kindly request for an explaining tutorial if there is one, and if the effect is similar like in the below images.
Attractors.JPG       Isosurface.JPG



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发表于 Post on 2022-6-14 18:47:33 | 显示全部楼层 Show all
zako 发表于 2022-6-14 04:30
I would like kindly request for an explaining tutorial if there is one, and if the effect is simil ...

In Multiwfn, you can use exactly the same procedure to plot the map and locate the maxima for LOL as for ELF, the only difference is that in the interface of choosing real space function, select LOL instead of ELF in this case. (PS: Multiwfn provides a very general framework, basin analysis module can be applied to any real space function supported by Multiwfn, and the real space function can even be loaded from an external cube file generated by other codes)

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北京科音自然科学研究中心http://www.keinsci.com)致力于计算化学的发展和传播,长期开办最高质量的各种计算化学类培训:初级量子化学培训班基础(中级)量子化学培训班分子动力学与GROMACS培训班量子化学波函数分析与Multiwfn程序培训班。这些培训是计算化学快速入门以及全面系统性提升研究水平的最佳途径,培训各种相关信息见《北京科音办的培训班FAQ》
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