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#1 Re: Multiwfn and wavefunction analysis » AIM analysis of a metallacyles » 2024-07-24 04:33:11
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!
#2 Multiwfn and wavefunction analysis » AIM analysis of a metallacyles » 2024-07-20 06:22:34
- paulperkele
- Replies: 2
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
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