[CP2K-user] Mulliken charges

[Manuel David Peris]

Dear all, 

I am computing a single energy qm/mm, which contains a Zn ion in the qm 
part. From the Mulliken charges I obtained the next results:

Does it make sense to obtain a negative net charge for Zn?

Thank you in advance.
Manuel



 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin 
moment
       1     S        1         3.021457     3.021457    -0.042914     
0.000000
       2     S        1         2.928958     2.928958     0.142084     
0.000000
       3     S        1         2.986412     2.986412     0.027176     
0.000000
       4     N        2         2.565672     2.565672    -0.131343     
0.000000
       5     N        2         2.485414     2.485414     0.029171     
0.000000
       6     O        3         3.109528     3.109528    -0.219056     
0.000000
       7     O        3         3.105392     3.105392    -0.210783     
0.000000
       8     C        4         2.150279     2.150279    -0.300557     
0.000000
       9     C        4         2.160257     2.160257    -0.320514     
0.000000
      10     C        4         2.174493     2.174493    -0.348986     
0.000000
      11     C        4         1.948747     1.948747     0.102507     
0.000000
      12     C        4         2.020464     2.020464    -0.040929     
0.000000
      13     C        4         1.953054     1.953054     0.093892     
0.000000
      14     C        4         2.120215     2.120215    -0.240430     
0.000000
      15     H        5         0.445247     0.445247     0.109506     
0.000000
      16     H        5         0.443358     0.443358     0.113285     
0.000000
      17     H        5         0.423839     0.423839     0.152322     
0.000000
      18     H        5         0.476071     0.476071     0.047857     
0.000000
      19     H        5         0.470147     0.470147     0.059707     
0.000000
      20     H        5         0.465764     0.465764     0.068471     
0.000000
      21     H        5         0.460301     0.460301     0.079397     
0.000000
      22     H        5         0.455960     0.455960     0.088080     
0.000000
      23     H        5         0.473664     0.473664     0.052673     
0.000000
      24     H        5         0.471544     0.471544     0.056912     
0.000000
      25     H        5         0.463696     0.463696     0.072607     
0.000000
      26     H        5         0.462198     0.462198     0.075605     
0.000000
      27     H        5         0.467569     0.467569     0.064862     
0.000000
      28     ZN       6         6.421314     6.421314    -0.842628     
0.000000
      29     H        7         0.461432     0.461432     0.077135     
0.000000
      30     H        7         0.468804     0.468804     0.062392     
0.000000
      31     H        7         0.469881     0.469881     0.060237     
0.000000
      32     H        7         0.468868     0.468868     0.062264     
0.000000
 # Total charge and spin       49.000000    49.000000    -1.000000     
0.000000

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