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Molecular Orbitals


Dear users of Firefly,

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,

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[ irLAP-3.out ] output

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