You should verify that atom distances (like C-H bond lengths) were correct, and the coordinates are in A instead of something else like Bohr. (If it is not correct, which is likely, check whether all distances are enlarged by a factor of 1.89). There might be an issue with the unit during topmod processing or the software you calculate the electronic structure. And, use Multiwfn anyway. |
Using Multiwfn to perform ELF basin analysis is much better than Topmod, which is out-of-date, not flexible and not as powerful as Multiwfn. Multiwfn itself is also able to directly visualize the located attractors. See Section 4.17.2 of Multiwfn manual for example. Recent example: Computational and Theoretical Chemistry 1154 (2019) 17–25 and DOI: 10.1177/1468678319825742 |
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