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Re: Molecular Orbitals

Alex Granovsky

Dear Stanislav,

Atomic basis in not orthonormal, and the overlap matrix S is not
a unity matrix I. As the molecular orbitals are normalized according to:

C-dagger*S*C = I 

the sum of squares of MO coefficients in the AO basis is not equal 1.

Hope this helps.

Kind regards,
Alex Granovsky

On Sun Jun 22 '14 1:59am, Stanislav wrote
>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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