How to generate a CUB file from DMOL3?

Mohammadmehdi Moradkhani @Mohammadmehdi-Moradkhani

14 May 2025 1 2K Report

I would like to kindly ask whether it is possible to generate a CUB file from DMol³ calculations within the Materials Studio package. If so, could you please advise on how this can be done

Alessio Macorano

Mohammadmehdi Moradkhani

I have no experience with Materials Studio package, but you can use MULTIWFN software (free of charge) to convert the DMol3 file format.

hope this help

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