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标题: How to use Critic2 code? [打印本页]

作者
Author: zako 时间: 2020-4-24 21:04
标题: How to use Critic2 code?
Hello everybody,

who knows how to use Critic2 code, for ELF analysis of solide state?

作者
Author: sobereva 时间: 2020-4-25 03:10
I am not familar with this code. If the solid state system can be simplified as a cluster model, you can use Multiwfn to perform ELF analysis as usual. For example, in http://sobereva.com/540 I employed ORCA to calculate benzene adsorpted on Au surface, and then performed NCI / RDG analysis.

作者
Author: sobereva 时间: 2021-2-28 00:13
Good news, latest version of Multiwfn now is able to perform ELF analysis explicitly for solid systems based on .molden file generated by CP2K first-principle code. See Section 2.9.2 of Multiwfn manual on how to use CP2K to generate .molden file. After loading .molden file containing cell information, you can then use Multiwfn to calculate and plot ELF in the same way as molecular systems.

By the way, this is a new tutorial of using Multiwfn to perform NCI analysis for periodic systems based on wavefunction generated by CP2K: http://sobereva.com/588

作者
Author: zako 时间: 2021-3-21 03:36
Thank you very much Sir.

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