Can Multiwfn perform ELF and NCI analysis for solid state?

zako · 发表于 Post on 2020-3-27 23:01:06

Hello everybody,
Can the Multiwfn program perform the Topological analysis of ELF and NCI analysis in the solid state?

liyuanhe211 · 发表于 Post on 2020-3-28 04:11:32

本帖最后由 liyuanhe211 于 2020-3-28 06:48 编辑

Depends on what program you are using. Multiwfn doesn't support wavefunctions generated by first principle programs (VASP, etc.). However it does support gaussian calculation with periodic condition(s) and it's done by duplicating the wavefunction of a unit cell and generate wavefunction for an isolated cluster that contains several primitive cells, after which it can be analyzed like any isolated molecule system. Please refer to Multiwfn manual 4.6.3 for an example.

sobereva · 发表于 Post on 2020-3-28 05:09:23

In some cases, you can use cluster model to mimic bulk or surface environment and run the calculation with quantum chemistry program to generate wavefunction file. For example, in http://sobereva.com/540 I employed cluster model to study adsorption of benzene over Ag(111) surface and then performed RDG analysis.

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[波函数分析求助] Can Multiwfn perform ELF and NCI analysis for solid state?

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