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Re: Are there any Specific basis sets for ions?


All standard basis sets (including built-in ones) contain basis functions for lithium. It makes no matter whether it is ion or neutral atom, the basis set is the same. Just set proper nonzero ICHARG for ionic species and be careful to match charge and multiplicity.

On Thu Dec 6 '12 1:10pm, Siddheshwar Chopra wrote
>Dear Sir, I know this question is not directly related to Firefly, but as I am using Lithium ions for study, I was curious to know if there are specific basis sets in MASK or AVOGADRO which must be used to study Lithium ion containing molecules? Also could you tell me how to change the CHARGES of specific atoms only?

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