[DFTB-Plus-User] Density difference using Casida

[Federico Hernandez]

Dear DFTB+ users,

I would like to know if there is a way to obtain the data to plot density differences using the Casida module. I want to compute the density difference for an absorption transition.

I have seen in the manual that the keyword "WriteEigenvectors" within the Casida module produce the natural orbitals for the specified excited state. Nevertheless, I don't know how to generate a cub file from the dftb+ output (excitedOrbs.bin or  excitedOrbs.out). Can you help me with that?

Cheers
Federico


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210105/c9fb8ac0/attachment.htm>