Multiwfn forum

alexp51

Member

Registered: 2025-06-18

Posts: 1

problems with AIM topology analysis

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: problems with AIM topology analysis

Because pseudopotential is used for Pt in the HF-3c method, you need to properly modify the [Atoms] section of the molden file produced by orca_2mkl, so that Multiwfn can recognize the actual effective nuclear charge of Pt. Please check "Molden input file" paragraph in Section 2.5 of Multiwfn manual, and http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=721

Alternatively, you can simply use ORCA 6.0 or later, then you do not need to manually modify the molden file.