Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
#1 2024-07-20 06:22:34
- 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 naïve 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
Offline
#2 2024-07-20 14:39:00
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
Offline
#3 2024-07-24 04:33:11
- 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!
Offline