Total charge of an anion is different from ideal |
- Date: 2025/07/25 12:21
- Name: Hiroki Akutsu
<akutsu@chem.sci.osaka-u.ac.jp>
- Dear OpenMX staffs,
I usually calculate organic conductors consisting of donors (BEDT-TTF) and anions, where the anion has closed shell so that the net charge should be integer, -1, -2, etc. A calculation of (BEDT-TTF)3(m-C6H4(SO3)2) includes 4 dianions (m-C6H4(SO3-)2) in the unit cell, therefore the total charge should be -8. However, the sum of Mulliken population indicates that the charge of the 4 dianions is -6.38, -1.60 a dianion. In the circumstance, the band filling of the conducting donor layer is also strange. I have checked 2 other calculations, both of which have the same problem.
Is it possible to fix the charge of anions? Is it my mistake? Or, is it intrinsic problem of the software and/or first principle calculations?
I am looking forward to getting your answer.
Cheers,
Hiroki
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