标题: Question about the ELF analysis visualization [打印本页] 作者Author: zako 时间: 2020-1-22 05:44 标题: Question about the ELF analysis visualization Hello everybody,
I performed the ELF analysis of an organic molecule using the topmod 09 software, and the visualization (please see screenshot) using gaussview shows that the all the bonds
C-H is broken and vey long than a normal C-H bond. For a small molecules we can connected manually, but for a large molecule we have a big problem.
How can i solve this problem. (, 下载次数 Times of downloads: 14)
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作者Author: sobereva 时间: 2020-1-22 13:27
Using Multiwfn to perform ELF basin analysis is much better than Topmod, which is out-of-date, not flexible and not as powerful as Multiwfn.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作者Author: liyuanhe211 时间: 2020-1-23 06:32
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.