### Oxidation number

Posted:

**Wed Mar 06, 2019 12:41 pm**Hello,

Would it be physically suitable to use bader charge without core charge from vasp as an approximation on oxidation states? As far as I understood, without the core charges the bader charges are a measurement where the valence electrons are distributed, what exactly is the concept of oxidation numbers. On the systems I am working on, the numbers fits this assumption. But I am still unsure, if this is a more or less general mechanism or just some random match.

Would it be physically suitable to use bader charge without core charge from vasp as an approximation on oxidation states? As far as I understood, without the core charges the bader charges are a measurement where the valence electrons are distributed, what exactly is the concept of oxidation numbers. On the systems I am working on, the numbers fits this assumption. But I am still unsure, if this is a more or less general mechanism or just some random match.