Alex Granovsky
gran@classic.chem.msu.su
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
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>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,
>Stanislav.