| Re: cation molecule interaction ( No.1 )|
- Date: 2023/05/18 08:25
- Name: T. Ozaki
The charge trasnfer is a consequence by an interaction of a metal atom and a molecule, and
is not enforced from the beginning in the calculation.
If you want to enforce such a situation, the OpenMX Ver. 3.9 does not support the predefined
charge transfer, which may require to introduce a locally defined chemical potential for each
part of the system.