[Columbus] Atomic Overlap Integrals

[Zhen Lu]

Hello everyone,

when I print the atomic orbital overlaps with iwfmt.x I get diagonal
elements that are not 1. Most of them are 1, but some of them are 4. I have
noticed that this is for d2+ orbitals only. What are the ramifications of
this?

I am trying to take the inner product between two sets of molecular
orbitals by expanding in terms of the atomic coefficients and their
overlaps using the mocoef files and the aoints file. I am not getting inner
products of 1 between the same sets of molecular orbitals and I am looking
for the cause. Am I correct in that this should give me the proper MO
overlaps?

Thanks as always,
Zhen
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