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That would be a great feature, I am struggling with these cartesian coordinates in Multiwfn. However, I just found out that Molden2AIM in its newest version (Version 5.0.0 (06/05/2020)) supports cartesian to spherical transformation.
It turns
96 XX 3(Co) 34 0.87388%
97 YY 3(Co) 34 24.93716%
98 ZZ 3(Co) 34 16.47464%
99 XY 3(Co) 34 3.55180%into
86 D 0 3(Co) 34 19.25375%
89 D+2 3(Co) 34 13.69216%
90 D-2 3(Co) 34 4.15096%
91 D 0 3(Co) 35 0.50383%Apologies, I should have read the manual.
I localized the orbitals, I am getting better values now.
Thank you very much!
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
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
I can see it in my output:
Hamiltonian kinetic energy K(r): 0.4319258970E+00
(Hamiltonian kinetic energy density K(r))
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!
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