[Wien] something about the density matrix

[Tran, Fabien]

In principle they should agree. Is this block of the density matrix really corresponding to atom 1 and the corresponding spin?


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of ??? <ruoshijiang at sjtu.edu.cn>
Sent: Thursday, January 30, 2020 11:23 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] something about the density matrix

Dear all,

I have a question, below is the data of case.scf.
Why the trace of the density matrix is not consistent with the :QTL001, partial charges sphere of the d orbital(L = 2)? Did something wrong?

Looking forward to your reply. Thank you.

Regards,
Jasmine


-------------------------------------------------------------------------------------------------------------------------------------------
:POS001: ATOM   -1 X,Y,Z = 0.75000 0.75000 0.50000  MULT= 4  ZZ= 28.000  Ni1

       LMMAX 16
       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =   7.4660    (RMT=  1.9800 )
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.1192 3.0914 4.2412 0.0112 1.0134 1.0390 1.0389 0.8706 0.8050 0.8816 0.8877 0.7962
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0.0137 -0.7431    3.0018 -4.1369    0.0179 -0.6935    0.0022 -0.7084
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH001:  0.1054  0.2634    0.0897  0.2885    4.2235  0.4988    0.0092  0.3393


Density matrix      block, real part.  L= 2
         0.28001  0.00000  0.01533  0.00000 -0.01255
         0.00000  0.27989  0.00000 -0.01501  0.00000
         0.01533  0.00000  0.28883  0.00000  0.01533
         0.00000 -0.01501  0.00000  0.27989  0.00000
        -0.01255  0.00000  0.01533  0.00000  0.28001
Density matrix, imag part
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
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