[xcrysden] tot_charge

E.M. pckboy at gmail.com
Tue Jan 5 14:22:39 CET 2010


Greetings

I am simulating a chemical reaction and the total charge of the system 
changes,
should I include this value or it does not matter in gas phase?. -it 
actually matters,
for what I see-.....Does this affect the convergence procedure?. How?.

Thanks!

Eduardo


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