How to differenciate the type of ELF basins when performing topological analy...

maximos

Hi everyone,
I performed the Topological analysis of the electron localisation function using Multiwfn for a bunch of compounds, and i get the average electron population number in each basin, but the issue is i can't differentiate the population of core basins and valence basins, there is only the ID of basins and their populations. is there the possibility to know the type of each basin (core or valence) by attaching symbols like the example below :
1 C(C1)            2.09
2 C(C2)            2.09
3 C(C3)            2.09
4 C(C4)            2.09
5 V(C1,H1)       2.20
6 V(C2,H2)       2.20
7 V(C3,H3)       2.20
8 V(C4,H4)       2.20
9 V(C1,C4)       1.83
10 V(C1,C3)      1.85
11 V(C1,C2)      1.84
12 V(C2,C4)      1.78
13 V(C2,C3)      1.78
14 V(C3,C4)      1.77

sobereva

Enter option 0 of basin analysis module, check shape and location of each basin, you can easily visually determine their types. See Section 4.17.2 of Multiwfn manual for example.

maximos

sobereva 发表于 2021-10-27 20:24
Enter option 0 of basin analysis module, check shape and location of each basin, you can easily visu ...

I already checked this section before, and i learned the process, but it's a long procedure and tedious, especially when there is a lot of point to analyse (eg IRC), or to perform a BET analysis.

mekelleche

sobereva 发表于 2021-10-27 20:24
Enter option 0 of basin analysis module, check shape and location of each basin, you can easily visu ...

I faced the same issue before, it took me a very long time to extract each basin i'm interested in which is the valence basin V(A,B), that's why i had to use an alternative of Multiwfn program that give me the desired results automatically. I tried to write some sort of script or code to automatically get the result from Multiwfn program but i failed.

sobereva

mekelleche 发表于 2021-10-28 17:50
I faced the same issue before, it took me a very long time to extract each basin i'm interested in ...

I am trying to implement an option in basin analysis module to automate this process, may be released very soon.

sobereva

@maximos  @mekelleche


Good news!
I have updated Multiwfn on Multiwfn webiste. Now Multiwfn is able to automatically assigning labels for all basins. Just choose the new option "12 Assign ELF basin labels" after generating ELF basins. Please have a try. More description can be found from the updated ELF basin analysis example (Section 4.17.2) of Multiwfn manual.

Example of output of this option for NH3BF3



This improvement makes bond evolution theory analysis significantly easier than before.

mekelleche

sobereva 发表于 2021-10-30 15:21
@maximos  @mekelleche

Dear Professor,
It's a wonderful news, thank you very much for your time and efforts.

maximos

sobereva 发表于 2021-10-30 15:21
@maximos  @mekelleche

Hi, Thank you Teacher, i'm very grateful, but i just downloaded the windows version of Multiwfn and i can't fint the option 12.

sobereva

maximos 发表于 2021-10-30 18:27

Please make sure that your Multiwfn is updated on 2021-Oct-30. The update date is shown on screen when Multiwfn just boots up.

Also you must guarantee that you selected ELF as the function for generating basins, this option is invisible if other function is selected.

maximos

sobereva 发表于 2021-10-30 18:38
Please make sure that your Multiwfn is updated on 2021-Oct-30. The update date is shown on screen  ...

Thank you very much, everything is good now.

mekelleche

sobereva 发表于 2021-10-30 15:21
@maximos  @mekelleche

Dear Professor,
I tried the new option (Assign ELF basin labels) of Multiwfn using the molecule BeCl2, but i found something wrong: there are 2 core basin for the each Chlorine atom.
I tried also other molecule and the results are fine.

sobereva

mekelleche 发表于 2021-10-31 05:20
Dear Professor,
I tried the new option (Assign ELF basin labels) of Multiwfn using the molecule B ...

Hello,

It is not wrong. Cl is an element in the third row in the periodic table, so it has two core shells, K (consisting of 1s) and L (consisting of 2s, 2p). Basin 9 and basin 8 correspond to them respectively. You can visualize attractors and/or corresponding basins in option 0 to better understand this.