I do a computation of the O2 ,and do analysis of the Mulliken PoPulation.
And the O2.outmol is as belows.I want to know the meaning of the each rows ,especially the second one:
summarized population analysis :
I want to write somes codes to display the bader anylisis result!
Population analysis for representation 1 a
spin up down charge spin
O ( 1) 10 0 1.000 1.000 2.000 0.000
O ( 1) 20 0 0.942 0.942 1.884 0.000
O ( 1) 20 0 0.001 0.001 0.002 0.000
O ( 1) 21-1 0.747 0.747 1.495 0.000
O ( 1) 21-1 -0.008 -0.008 -0.017 0.000
O ( 1) 21 0 0.594 0.594 1.187 0.000
O ( 1) 21 0 0.000 0.000 -0.001 0.000
O ( 1) 21 1 0.698 0.698 1.397 0.000
O ( 1) 21 1 -0.006 -0.006 -0.012 0.000
O ( 1) 32-2 0.003 0.003 0.005 0.000
O ( 1) 32-1 0.008 0.008 0.016 0.000
O ( 1) 32 0 0.010 0.010 0.021 0.000
O ( 1) 32 1 0.009 0.009 0.018 0.000
O ( 1) 32 2 0.002 0.002 0.005 0.000
O ( 2) 10 0 1.000 1.000 2.000 0.000
O ( 2) 20 0 0.942 0.942 1.884 0.000
O ( 2) 20 0 0.001 0.001 0.002 0.000
O ( 2) 21-1 0.747 0.747 1.495 0.000
O ( 2) 21-1 -0.008 -0.008 -0.017 0.000
O ( 2) 21 0 0.594 0.594 1.187 0.000
O ( 2) 21 0 0.000 0.000 -0.001 0.000
O ( 2) 21 1 0.698 0.698 1.397 0.000
O ( 2) 21 1 -0.006 -0.006 -0.012 0.000
O ( 2) 32-2 0.003 0.003 0.005 0.000
O ( 2) 32-1 0.008 0.008 0.016 0.000
O ( 2) 32 0 0.010 0.010 0.021 0.000
O ( 2) 32 1 0.009 0.009 0.018 0.000
O ( 2) 32 2 0.002 0.002 0.005 0.000
summarized population analysis
spin up down charge spin
O ( 1) 10 1.000 1.000 2.000 0.000
O ( 1) 20 0.943 0.943 1.886 0.000
O ( 1) 21 2.025 2.025 4.049 0.000
O ( 1) 32 0.032 0.032 0.064 0.000
O ( 2) 10 1.000 1.000 2.000 0.000
O ( 2) 20 0.943 0.943 1.886 0.000
O ( 2) 21 2.025 2.025 4.049 0.000
O ( 2) 32 0.032 0.032 0.064 0.000
Mulliken atomic charges:
charge spin
O ( 1) 0.000 0.000
O ( 2) 0.000 0.000
