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HOMO_LUMO_visualization_Xcrysden
Date: 2022/03/22 18:32
Name: Lina Bechohra

Dear All,
Can anyone tell me how to visualize HOMO and LUMO files below (Gaussian cube format) with Xcrysden?
Because I try it but none molecular orbital is shown, just my system. In the openmx3.8 manual It’s said that it’s possible to visualize with Xcrysden.
Nanotube+molecule.homo0_0_0_r.cube
Nanotube+molecule.lumo0_0_0_r.cube

Thank you so much
Best regards.
Lina.
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Re: HOMO_LUMO_visualization_Xcrysden ( No.1 )
Date: 2022/06/16 12:46
Name: T. Ozaki

Hi,

How about using VESTA downloadable at https://jp-minerals.org/vesta/en/ ?

Regards,

TO
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