MULLIKEN CHARGE
Josip Lovrić
josip7... at gmail.com
Mon Dec 19 15:56:55 UTC 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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