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#1 Multiwfn and wavefunction analysis ? problems with AIM topology analysis ? 2025-06-25 21:23:25
- alexp51
- Replies: 1
Dear Prof. Tian Lu,
I hope you're doing well.
I have problems with AIM topology analysis of some structures.
As an example, in the attachment I provide a figure of the topology analysis results for a conjugate consisting of fullerenol C60OH24 and a carboplatin molecule.
As can be seen from the figure, CPs (3 -1) 80, 107, 109 have only one topology path.
I do not understand why this happens.
Can you help me solve this problem?
The calculations were performed using ORCA 5.03 software, HF-3C level of theory.
.inp file in ZIP format are in attachment.
Thank you!
url=http://www.shanxitv.org/wfnbbs/uploads/c36d3e6891f5128c027949372c9ebf1e.zip]fulCar3cAIMinp.zip[/url
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