Multiwfn is able to automatically assign labels for ELF basins!

sobereva · 2021-10-30 07:25:44

Some users previously asked me how to assign labels for ELF basins. Although this can be manually realized by visualizing attractor or basin positions in option 0 of basin analysis module, it is quite troublesome for large system and when there are large batch of structures to be studied.

Today I have updated Multiwfn on Multiwfn website. Now Multiwfn is able to automatically assigning labels for all ELF basins, just choose the new option "12 Assign ELF basin labels" after generating ELF basins. Illustration can be found in 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.

saeed_E · 2021-10-30 10:37:23

Dear Tian,
Too many thanks for such a very nice and highly valuable improvement, my nice friend.

Sincerely,
Saeed

saeed_E · 2021-10-30 15:52:40

Dear Tian,

There are many cases for which TopMod is unable to properly assign a located valence basin to a label. Indeed, this code cannot recognize a given valence basin should be a monosynaptic basin associated with a lone electron-pair, V(X), or a disynaptic basin corresponded to a bonding region, V(X,Y). In such cases, TopMod reports finding an "Asyn" basin characterized with V(Asyn) and user should be proficient enough in the concepts of chemistry to properly relate such a V(Asyn) to a mono- or disynaptic basin.

Please, let me know have you personally ever examined Multiwfn regarding such problem/deficiency?

Sincerely,
Saeed

sobereva · 2021-10-31 03:37:05

saeed_E wrote:

Dear Tian,
There are many cases for which TopMod is unable to properly assign a located valence basin to a label. Indeed, this code cannot recognize a given valence basin should be a monosynaptic basin associated with a lone electron-pair, V(X), or a disynaptic basin corresponded to a bonding region, V(X,Y). In such cases, TopMod reports finding an "Asyn" basin characterized with V(Asyn) and user should be proficient enough in the concepts of chemistry to properly relate such a V(Asyn) to a mono- or disynaptic basin.
Please, let me know have you personally ever examined Multiwfn regarding such problem/deficiency?
Sincerely,
Saeed

Dear Saeed,

I rarely use topmod because it is too cumbersome to use, and I didn't notice this problem.

If you have a test case, you can send it to me, I will check if Multiwfn is able to properly assign label for this case.

Best regards,

Tian

saeed_E · 2021-10-31 04:54:39

Dear Tian,
Too many thanks.

Sincerely,
Saeed

Multiwfn forum

#1 2021-10-30 07:25:44

Multiwfn is able to automatically assign labels for ELF basins!

#2 2021-10-30 10:37:23

Re: Multiwfn is able to automatically assign labels for ELF basins!

#3 2021-10-30 15:52:40

Re: Multiwfn is able to automatically assign labels for ELF basins!

#4 2021-10-31 03:37:05

Re: Multiwfn is able to automatically assign labels for ELF basins!

#5 2021-10-31 04:54:39

Re: Multiwfn is able to automatically assign labels for ELF basins!

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