Multiwfn forum

tonys

Member

Registered: 2020-02-17

Posts: 6

EOS method of assigning oxidation state

Dear Multiwfn Staff,

would it be be feasible to integrate the above mentioned method to Multiwfn?

https://onlinelibrary.wiley.com/doi/ful … .201802745

Thank you for the great work!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: EOS method of assigning oxidation state

Thank you for bringing this paper to my attention. I will check it when I have spare time.

Temporarily, if you need to determine oxidation state, I recommend to use the LOBA method, which has been well supported by Multiwfn. According to my experience it is fairly robust.

I will check that paper, if possible, I will integrate it into Multiwfn and let you know here.

Best regards,

Tian

tonys

Member

Registered: 2020-02-17

Posts: 6

Re: EOS method of assigning oxidation state

That would be great, thank you very much.

As a quick follow up:
The LOBA method does not give me any usable results for my (exotic transition metal) compounds. I tried with integer values between 45 and 55. I am getting OS 9 on fluorine and other impossible things with all thresholds I tried.

With kind regards
Tony

Last edited by tonys (2020-04-09 07:52:41)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: EOS method of assigning oxidation state

I guess your operation step is wrong. If possible, please attach your input file (if after compression the file is still too large, please upload it to netdisk), and show me all of commands you inputted in Multiwfn, I will check.
If the LOBA function is correctly used, oxidation state of fluorine is impossible to be determined as 9.

tonys

Member

Registered: 2020-02-17

Posts: 6

Re: EOS method of assigning oxidation state

I obtained the molden file from a U-M06L/def2-QZVP calculation in Turbomole. I ran it through molden2aim before I used it in Multiwfn.

Multiwfn steps: 8, 100, 50

Output:

Oxidation state of atom   1(Co) :  1
Oxidation state of atom   2(F ) :  9
Oxidation state of atom   3(F ) :  9
Oxidation state of atom   4(N ) :  3
Oxidation state of atom   5(F ) :  1
The sum of oxidation states:  23

Thank you

Last edited by tonys (2020-04-09 09:31:35)

tonys

Member

Registered: 2020-02-17

Posts: 6

Re: EOS method of assigning oxidation state

Apologies, I should have read the manual.

I localized the orbitals, I am getting better values now.

Thank you very much!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: EOS method of assigning oxidation state

Great! You are welcome.