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- Tue Oct 12, 2010 3:47 am
- Forum: Bader
- Topic: Charge transfer in solution
- Replies: 0
- Views: 13759
Charge transfer in solution
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...