Stanislav
stas.bezzubov@gmail.com
I've performed energy calculations for several Ir(III) complexes (DFT, B3LYP) and found that the sums of coefficients squares are not equal to 1 for some molecular orbitals, from 60th to the end, in fact. Could you please explaine these strange results.
Thanks in advance for any help.
Best regards,
Stanislav.
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