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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