[Smeagol-discuss] mulliken population

[ambavale sagar]

Dear Smeagol users,
I want to study charge transfered to molecule after connecting it to electrode using mulliken population. my system is al-c4-al. The output related to mulliken population is,


mulliken: Atomic
and Orbital Populations:

Species: Al                  
Atom  Qatom  Qorb
               3s      3py     3pz     3px     
   1  2.591   1.568   0.407   0.312   0.304
   2  2.145   1.498   0.248   0.233   0.165
   3  2.174   1.558   0.218   0.190   0.208
   4  2.286   1.508   0.067   0..356   0.355
   5  2.374   0.900   0.393   0.423   0.658
   6  2.518   1.223   0.355   0.475   0.465
   7  1.820   1.158   0.254   0.264   0.144
   8  2.127   1.136   0.147   0.379   0.465
   9  2.249   1.311   0.254   0.355   0.329
  10  2.598   1.573   0.407   0.312   0.305
  11  2.146   1.504   0.248   0.230   0.164
  12  2.177   1.563   0.218   0.188   0.207
  13  2.289   1.514   0.066   0.354   0.355
  14  2.430   0.916   0.393   0.462   0.659
  15  2.345   1.178   0.324   0.394   0.449
  16  1.992   1.164   0.355   0.287   0.187
  17  2.153   1.137   0.220   0.346   0.450
  18  2.202   1.239   0.354   0.334   0.275
  23  2.513   1.270   0.307   0.736   0.200
  24  2.554   1.252   0.201   0.758   0.342
  25  2.521   1.226   0.357   0.752   0.187
  26  2.576   1.252   0.203   0.758   0.363
  27  2.394   1.506   0.347   0.207   0.334
  28  2.409   1.592   0.302   0.173   0.342
  29  2.347   1.592   0.322   0.127   0.306
  30  2.290   1.513   0.246   0.224   0.307
  31  2.767   1.112   0.661   0.213   0.782
  32  2.584   1.237   0.358   0.522   0.466
  33  1.974   1.187   0.263   0.367   0.156
  34  2.219   1.159   0.152   0.442   0.466
  35  2.333   1.329   0.263   0.407   0.333
  36  2.591   1.568   0.407   0.312   0.304
  37  2.145   1.498   0.248   0.233   0.165
  38  2.174   1.558   0.218   0.190   0.208
  39  2.286   1.508   0.067   0.355   0.355
  40  2.374   0.900   0.393   0.422   0.658
  41  2.518   1.223   0.355   0.475   0.465
  42  1.820   1.158   0.254   0.264   0.144
  43  2.127   1.136   0.146   0.379   0.465
  44  2.249   1.311   0.254   0.355   0.328

Species: C                   
Atom  Qatom  Qorb
               2s      2py     2pz     2px     
  19  5.636   1.540   1.674   0.642   1.780
  20  0.030   0.204  -0.028  -0.117  -0.029
  21  4.943   0.870   1.869   0.343   1.861
  22  4.020   0.998   1.214   0.609   1.199

mulliken: Qtot =  107.009

How can I calculate total charge gained by molecule?
What does the negative values of charge mean that I got for 2py, 2pz and 2px for C atoms?
Thank you.


Regards
Sagar Ambavale
Research student
M.S. University of Baroda
India



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