MO coefficients not normalized?

Dan_M danielm... at gmail.com
Wed May 9 19:20:13 UTC 2018


Dear all,

After requesting the printing out of the MO coefficients, I have observed 
that the coefficients do not seem to be normalized. For instance, here are 
the MOs for 1 water molecule with a SZV basis (after a single point 
calculation on the "real" geometry, with diagonalization algorithm 
standard):

 MO EIGENVALUES, MO OCCUPATION NUMBERS, AND SPHERICAL MO EIGENVECTORS

                              1              2                3            
    4
                           -0.952554    -0.496599    -0.304175    -0.250528

                            2.000000     2.000000     2.000000     2.000000

     1     1  O  2s        0.807460    -0.000000     0.542312     0.000000
     2     1  O  3py      -0.246487    -0.000000     0.810927     0.000000
     3     1  O  3pz      -0.000000     0.000000    -0.000000     1.000000
     4     1  O  3px       0.000000    -0.661844    -0.000000    -0.000000

     5     2  H  1s        0.125677    -0.390214    -0.194623    -0.000000

     6     3  H  1s        0.125677     0.390214    -0.194623    -0.000000

So only the MO 4 is trivially normalized, but the others are not. Am I 
missing something (some correction factor, etc) or is this just the way it 
is?

Thanks and best
Daniel

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