How can i obtain DDEC6 charges with a CASTEP calculation?

12 June 2023 1 793 Report

Hello to every one,

I'm trying to test various types of population analysis on CASTEP calculated charge density. I would like to perform a population analysis with chargemole. I have obtained the valence_density cube file with c2x but chargemole gives me a valence charge that makes no sense and the evaluation freezes. I have already tried increasing the grid. Has anyone succeeded? Is it possible?

Philip James Hasnip

"chargemole gives me a valence charge that makes no sense"

What does it give you? If you're using CASTEP's charge densities without any conversion of units, then adding them up over the real-space grid will give you electrons * grid points.

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