Hello!<div><br /></div><div>I was modeling the adsoprtion on graphene where I calculated energy and mulliken charges and also printed a cube file. My supervisor asked me for 'overlap populations between sorbate and graphene atoms' but I don't know where can I find it in my cp2k output files. He said that 'atomic population' in output file for Mulliken charges isn't the parameter we're looking for. We want to evaluate the charge transfer between sorbate and graphene during adsorption. </div><div><br /></div><div>Hope someone can help me. I'm not powerfull in quantum calculations theory so I would like to get any help or explanation. I attached output file where I calculated adsoprtion of pyridazine on graphene. </div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/e579f05d-8b0e-4751-83c9-352218c5f97bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e579f05d-8b0e-4751-83c9-352218c5f97bn%40googlegroups.com</a>.<br />