Dependence of ELF (Electron Localisation Function) analysis on basis sets ?

mekelleche · 发表于 Post on 2020-5-1 21:17:48

本帖最后由 mekelleche 于 2020-5-1 22:49 编辑

Hello, My name is Sidi Mohamed Mekelleche,
For a thiocarbonyl ylide, the results of the ELF (electron localization function) basins are totally different when passing from 6-31G (d) to other basis sets.
Indeed, two mono-synaptic valence basins on C1 and C3 centers appear when using B3LYP / 6-31G (d) and disappear when doing the B3LYP ELF analysis with 6-311G (d, p), cc-pVDZ and cc-pVTZ basis sets !!!

Which basis set do you recommend for performing accurate and rational ELF analysis for such systems?

Thanks!

TCO-631.wfn (459.56 KB, 下载次数 Times of downloads: 0)

TCO-6311.zip (166.59 KB, 下载次数 Times of downloads: 2)

sobereva · 发表于 Post on 2020-5-2 07:26:03

I highly recommend you to use def2-TZVP, which is a high quality basis set (but not extremely expensive) and very suitable for DFT calculation. The cost is slightly lower than cc-pVTZ. The wavefunction yielded at this level can give you definitive answer. Using cc-pVnZ series of basis set is usually deprecated for DFT, since it was mainly optimized for post-HF and multireference calculations.

mekelleche · 发表于 Post on 2020-5-3 02:26:12

Thank you Dear Sobereva, but i never used the def2-TZVP basis set, so can you explain to me how can i use it. How the input file look like?

冰释之川 · 发表于 Post on 2020-5-3 08:09:50

mekelleche 发表于 2020-5-3 02:26
Thank you Dear Sobereva, but i never used the def2-TZVP basis set, so can you explain to me how can ...

In Gaussian, the keyword of the def2-TZVP basis set is written as 'def2TZVP'

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[波函数分析求助] Dependence of ELF (Electron Localisation Function) analysis on basis sets ?

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