Charge transfer in solution!!

Bader charge density analysis

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wayi
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Charge transfer in solution!!

Post by wayi » Mon Jul 01, 2019 4:34 am

I am performing a Car-Parrinello molecular dynamics(CPMD) of a single Li+ in 48 waters and I have obtained some gaussian-style cube files. I want to calculate the charge transfer amount of Li and waters as a function of the distance(rLi-M, M indicates the water center of mass ). I would like to know if the bader code can work? Can anyone give me some help? Thanks in advance!

graeme
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Re: Charge transfer in solution!!

Post by graeme » Mon Jul 01, 2019 1:29 pm

Yes, that bader code should work for that.

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