Hi all,
Recently, I was trying to calculate Mulliken population and Partial DOS of matal oxides thorough MS modelling and obtained some results.
I think my reuslts are reliable.
But, unfortunately, I could not get the detailed information for each specific orbital. For instance, I wanna get Mulliken population (or local DOS) of Px, Py, and Pz orbital for an oxygen in the given supercell.
I don't know how to obatin this through MS modelling.
Can you help me?
Is any software which help to get Mulliken population and/or PDOS from .check file?
Best,
Recently, I was trying to calculate Mulliken population and Partial DOS of matal oxides thorough MS modelling and obtained some results.
I think my reuslts are reliable.
But, unfortunately, I could not get the detailed information for each specific orbital. For instance, I wanna get Mulliken population (or local DOS) of Px, Py, and Pz orbital for an oxygen in the given supercell.
I don't know how to obatin this through MS modelling.
Can you help me?
Is any software which help to get Mulliken population and/or PDOS from .check file?
Best,
