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<div>Dear Paolo,</div>
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>it doesn't matter whether there is overlap or not. In DFT
>orbitals<br />
>are filled in order of increasing energy. <br />
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<div style="font-family: monospace, courier new, courier;">That's ok. Now,
suppose we have two bunches of orbitals corresponding to two well separated
molecules, "A" and "B". "A" contains, say, 8
electrons and "B" contains 14 electrons. The HOMO of
"B" is higher than the LUMO of "A". Then you mean
that the code fills some unoccupied levels of "A" to make an
artificial charged fragments?</div>
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<div style="font-family: monospace, courier new, courier;">mahmoud</div>
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<div style="font-family: monospace, courier new, courier;">P.<br />
<br />
-- <br />
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br />
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