Hello,

I am working with DMol3 and have been able to calculate the MO coefficients by inserting print eigenvectors in the input file and turning off k-points.  I have noticed a few abnormalities and was hoping someone could give me some explanation.  From the coefficients I have checked to see if the orbitals are normalized and I have found that many are not.  Is there any reason why they are not normalized?  Also the higher the energy the orbital eigenvalue, the larger the coefficients become.  Any information concering this would be appreciated.

Thanks,

Chris