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General Questions and Answers / Re: oxidation states
« on: August 17, 2010, 16:39 »
that was exactly what i needed, thank you very much
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General Questions and Answers / Re: oxidation states
« on: August 17, 2010, 10:33 »
I want to define different occupancies for the same element using the same basis set. Anyway, it would be great to know how to set different basis sets in general.
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General Questions and Answers / oxidation states
« on: August 16, 2010, 00:38 »
Dear All,
I want to perform some calculations on iron(II) complexes so i should set a d6s0 electronic configuration for iron, it is possible to change orbital occupancies in the basis set but it looks like you can define only one basis set per element, my question is:
is it possible to define two (or more) basis sets with diffrent occupancies for the same element?,
Thanks
Daniel
I want to perform some calculations on iron(II) complexes so i should set a d6s0 electronic configuration for iron, it is possible to change orbital occupancies in the basis set but it looks like you can define only one basis set per element, my question is:
is it possible to define two (or more) basis sets with diffrent occupancies for the same element?,
Thanks
Daniel
Pages: [1]