Mulliken population analysis_overlap matrix in openmx |
- Date: 2024/11/12 04:03
- Name: Amina
<aminacharef60@gmail.com>
- Dear professor,
I am currently using OpenMX 3.9 to analyze charge transfer between a molecule and a nanomaterial through physisorption, and I have a question about the implementation of Mulliken population analysis in the software.
In the OpenMX documentation, it is mentioned that Mulliken charges are calculated based on the density matrix. However, it is not clear whether the overlap matrix is explicitly considered in the calculation of partial atomic charges.
Could you please clarify:
Does the Mulliken population analysis in OpenMX include contributions from the overlap matrix, or is it based solely on the diagonal elements of the density matrix?
Thank you very much for your assistance.
Best regards,
Amina.
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