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
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: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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