Thank you very much. The sheme cdft 1 1 charge 1.0 and cdft 2 4 charge -1.0 is the same. But I do not know why cdft 2 4 charge -1.0 can put a charge 1.0 to the atom 1? The two input give the same Lowdin Population Analysis :
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 5.00 1.98 0.46 1.07 0.44 0.48 0.58
2 O 8 8.66 1.98 0.75 2.87 0.50 1.98 0.58
3 C 6 6.22 1.98 0.48 1.48 0.60 1.03 0.65
4 O 8 8.12 1.98 0.75 2.69 0.48 1.68 0.55
But in the spin density, Why there are no single spin?
Spin Density - Lowdin Population Analysis
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Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 O 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 C 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 O 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00
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