Mulliken analysis help


Gets Around
Hi,

Would you please be so kind as to help me deal with the Mulliken analysis?
I wrote the following:

start nw

geometry   
 Sr     0.00000000   0.0  -0.3220517  
 H     -1.94061126   0.0  -1.2975569
 H      1.94061126   0.0  -1.2975569 
end 

basis spherical
 * library def2-svpd
end 
ecp 
 Sr library def2-ecp 
end 

dft 
 cgmin 
 xc pbe0
 disp vdw 3 
end 

property 
 mulliken 
end 

task DFT property

On the way out I have:

          ----------------------------
          Mulliken population analysis
          ----------------------------

 Total      S,P,D,... shell population
 --------------------------------
    Atom          S        P        D
 --------------------------------------------------------------------------------------
     1 Sr     2.63592   6.38674   0.51922
     2 H      1.21974   0.00933   0.00000
     3 H      1.21974   0.00933   0.00000

          ----- Total      gross population on atoms ----

              1  Sr  38.0     9.54187
              2  H    1.0     1.22906
              3  H    1.0     1.22906

          ----- Bond indices -----
  1- 1   0.00000  1- 2   0.96111  1- 3   0.96111
  2- 1   0.96111  2- 2   0.00000  2- 3   0.00681
  3- 1   0.96111  3- 2   0.00681  3- 3   0.00000

 Large bond indices
 ------------------
  1   Sr-  2   H    0.96111
  1   Sr-  3   H    0.96111

                                                                Free electrons             Valency
                              Number of         Sum of          + Bond indices         - Bond indices    
                Valency     Free electrons    Bond indices     =Mulliken charge     = Net spin population
     1  Sr      1.92222        7.61965          1.92222           9.54187                -0.00000
     2  H       0.96792        0.26114          0.96792           1.22906                 0.00000
     3  H       0.96792        0.26114          0.96792           1.22906                 0.00000

Do I understand correctly that 28 of the 38 strontium electrons are replaced by pseudo-potential, plus two electrons from hydrogen, so there are a total 38 - 28 + 2 (H) = 12 electrons? That is equal the sum of:

              1  Sr  38.0     9.54187
              2  H    1.0     1.22906
              3  H    1.0     1.22906

The partial atomic charges will be equal to 1.22906 - 1 = .22906 e on Hydrogen and 9.54187 - 10 = -0.45813 e on strontium, is not it?

"Number of Free electrons" is the core electrons (minus pseudo-potential electrons ) is not involved in the formation of bonds, is not it?


Forum >> NWChem's corner >> General Topics