Better way to perform a Broken Symmetry calculation
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1:29:19 PM PDT - Sun, Oct 25th 2015
Hi, I'm working with magnetic properties of inorganic molecules and it is very important to verify if a Broken Symmetry is a relevant configuration to the unpaired electrons in my metallic centers.
What is the best way to perform this kind of calculation using NWChem?
Henrique C. S. Junior
Inorganic Chemist - UFRRJ - Rio de Janeiro


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