total natural charge is not 0

total natural charge is not 0

Postby rozente » Sun Jan 29, 2017 3:34 am

I calculate NBO and I get 0.015 in Total Natural Charge. of course the charge and multiplicity of molecule is 0 1.


Code: Select all

                                    Natural Population
             Natural  ----------------------------------------------
 Atom  No    Charge         Core      Valence    Rydberg      Total
--------------------------------------------------------------------
   C    1    0.19408      1.99869     3.78642    0.02081     5.80592
   C    2   -0.08602      1.99816     4.06084    0.02702     6.08602
   C    3   -0.02365      1.99834     4.00154    0.02377     6.02365
   C    4   -0.05578      1.99829     4.03906    0.01843     6.05578
   C    5   -0.05695      1.99839     4.03576    0.02281     6.05695
   C    6    0.04905      1.99829     3.92017    0.03250     5.95095
   C    7   -0.08031      1.99837     4.05793    0.02402     6.08031
   C    8   -0.02348      1.99835     4.00283    0.02230     6.02348
   C    9   -0.08682      1.99815     4.06027    0.02840     6.08682
   C   10    0.19515      1.99869     3.78588    0.02028     5.80485
   N   11   -0.79175      1.99941     5.77680    0.01554     7.79175
   N   12   -0.79134      1.99941     5.77655    0.01538     7.79134
   H   13    0.39565      0.00000     0.60144    0.00291     0.60435
   H   14    0.39064      0.00000     0.60642    0.00294     0.60936
   H   15    0.39606      0.00000     0.60102    0.00292     0.60394
   H   16    0.39049      0.00000     0.60654    0.00296     0.60951
====================================================================
* Total *    0.01501     23.98253    53.71948    0.28298    77.98499


what is the problem?
rozente
 
Posts: 1
Joined: Sun Jan 29, 2017 2:41 am

Re: total natural charge is not 0

Postby ericg » Mon Jul 03, 2017 8:48 pm

Without more information I'd guess that there is some linear dependence in your basis set. There is a chance that a bit of electron density gets lost if this is the case. Two things that you might try include (i) upgrade your copy of NBO6 (the more recent distributions handle linear dependence somewhat more effectively than older distributions, and (ii) try using the $NBO keyword FIXDM.

Eric
ericg
 
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