MULLIKEN CHARGE

Josip Lovrić josip7... at gmail.com
Mon Dec 19 16:56:55 CET 2016


Dear CP2K community,

Recently I was working on NO2-dimer and now I need help from you. Thing is 
that I am running gas phase calculation of NO2 cis-dimer. After program 
successfully  finish GEOMETRIC OPTIMIZATION output configuration is 
consistent with already published papers. Problem is in the MULLIKEN 
charges. Charges are too small and not consistent with published values(I 
am using same basis set).
!-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net 
charge
       1     N        1          4.968657                             
 0.031343
       2     O        2          5.852787                             
 0.147213
       3     O        2          6.191534                             
-0.191534
       4     N        1          4.928901                             
 0.071099
       5     O        2          6.056358                             
-0.056358
       6     O        2          6.001764                             
-0.001764
 # Total charge                             34.000000                 
 0.000000

 !-----------------------------------------------------------------------------!
I am using BLYP functional with dispersion corrections and TZV2P basis set 
with pseudo-potentials. Charges are becoming more physical when performing 
all electron calculation, they increase for factor ~10. 
For DZVP basis set charges increase little, but still to low:
 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net 
charge
       1     N        1          4.951639                             
 0.048361
       2     O        2          5.822911                             
 0.177089
       3     O        2          6.202144                             
-0.202144
       4     N        1          4.858609                             
 0.141391
       5     O        2          6.103330                             
-0.103330
       6     O        2          6.061367                             
-0.061367
 # Total charge                             34.000000                 
-0.000000

 !-----------------------------------------------------------------------------!
  Am I doing something wrong? Do you have any explanation for this results?
I would really appreciate. 

I am putting in attachment my input and output files. 

Best wishes
Josip
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