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Does AIMAll calculate atomic electronic spin populations?

April 26, 2017aimall Atomic CALCULATE electronic populations spin

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Does AIMAll calculate atomic electronic spin populations?

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Yes. The atomic populations N_alpha(A), N_beta(A), N_total(A) and N_spin = N_alpha(A) – N_beta(A) are printed near the end of the atomic integration result files (.int files) along with other atomic electronic spin properties such the electronic spin kinetic energies, electronic spin moments, etc. The atomic spin populations are also tabulated at the end of the .sum files and .sumviz files and are viewable in AIMStudio 3D windows and Atom Tables. A picture of atomic electronic spin values N_spin(A) in phenoxy radical are shown here.