How to compute the site energy based on 2D slab geometry?

[林昆翰]

Hello everyone,

Does anyone know how to compute the site energy based on Thole model using 2D slab geometry?
I think it's implemented in VOTCA based on this article:
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00599

But I don't know which option I should specify in the input. Thanks in advance for the reply!

[Denis Andrienko]

To answer your question you have to be more specific. Is it an amorphous slab, crystal, do molecules have dipole moment? Best, Denis

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[林昆翰]

Hello Denis,

Thank you for your reply. It's molecular crystal with dipole moment. That's why I think that I need 2D Ewald summation mentioned in the paper.

Kun-Han

[Denis Andrienko]

Hi,

I have updated the manual

(see also https://groups.google.com/d/msg/votca-ctp/Nm9Ebzdsnqk/h0YOhakMFAAJ)

Hopefully it is clearer now how to use the corresponding calculators.

Best,
Denis