Output generated from ' print "final vectors analysis" ' does not appear to be normalised


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Forum Vet
4:23:53 PM PDT - Fri, Sep 7th 2012
The molecular orbitals are orthonormal
Jon,
While the eigenvectors are not orthonormal, the molecular orbitals are orthonormal, instead.
Using this property, you can derive that the following product is equal to the identity

C(transpose)*S*C=I

(where C is the Eigenvector matrix, S the Overlap Matrix)