hello everyone,
would you Please advice me how to calculate neutral ground-state density from e.g. below output ?
kindly explain about how calculate general density(r) ?
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.000009 0.000235 0.000235 -0.000480
1 0 1 0 -0.000012 0.000298 0.000298 -0.000608
1 0 0 1 -0.043160 1.294210 1.294210 -2.631580
2 2 0 0 -30.546721 -15.273361 -15.273361 0.000000
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000001 0.000350 0.000350 -0.000698
2 0 2 0 -30.546721 -15.273361 -15.273361 0.000000
2 0 1 1 0.000000 0.000435 0.000435 -0.000871
2 0 0 2 -23.069744 -163.357765 -163.357765 303.645787
Thank you!
|