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paulperkele

Member

Registered: 2024-07-20

Posts: 2

AIM analysis of a metallacyles

Dear Multiwfn community,

I am new to Multiwfn, hence my apologies if the question sounds na?ve or obvious to some of you.

I am trying to obtain AIM analysis with Multiwfn based on some ORCA calculations, following the excellent tutorials I have no issue to obtain some nice results. However I am struggling to find a particular CP:

It seems to me that a CP between C22 and Au6 is missing, I tried to tweak the parameters but without yet success.

Can anyone help me?

Thank you in advance,
Paul

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: AIM analysis of a metallacyles

Dear Paul,

I don't think there should be a CP, as the distance is long. Please check if Poincare-Hopf relationship has been satisfied, if yes, all CPs should have been found.

Best,

Tian

paulperkele

Member

Registered: 2024-07-20

Posts: 2

Re: AIM analysis of a metallacyles

Dear Tian,

thank you very much for the reply and suggestion:

The number of critical points of each type:
(3,-3):    30,   (3,-1):    31,   (3,+1):     2,   (3,+3):     0
Poincare-Hopf relationship verification:   30  -   31  +    2  -    0  =   1
Fine, Poincare-Hopf relationship is satisfied, all CPs may have been found

It is great that Multiwfn prints the Poincare-Hopf relationship after the calculation of the CPs, that's very handy!

Thank you!