[CP2K:8491] Re: MULLIKEN CHARGE

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Dec 19 17:16:43 CET 2016


Hi

can you show us an example?

Literature: Basis Pseudopotential/All electron Mulliken charges

CP2K: Basis Pseudopotential/All electron Mulliken charges

regards

Juerg
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Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Josip Lovrić 
Sent by: cp... at googlegroups.com
Date: 12/19/2016 05:09PM
Subject: [CP2K:8491] Re: MULLIKEN CHARGE

Dear Matt,
I totally agree with you and I am aware of fact that atomic charge are just model. Maybe I was not clear enough but my problem is that charges are not consistent with published values.
P.S. input files are named "*_all_electrons*". This is mistake, calculation is not all electron, it is a relict from previous calculation.
Josip

On Monday, December 19, 2016 at 5:03:50 PM UTC+1, Matt W wrote:Hi Josip,
Mulliken charges are not real observables - they are strongly dependent on the basis set, and they do not converge as you make the basis set complete. Check a quantum chemistry textbook for a good discussion ('Computational Chemistry', Errol Lewars for instance).
Something more quantitative can come from something like Bader charge analysis (which needs external processing of a total_charge_density cube file).
Matt
On Monday, December 19, 2016 at 3:56:55 PM UTC, Josip Lovrić wrote: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 wishesJosip



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