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Decomposition of the Dyson orbitals over MOs

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Member
Registered: Jan 2019
Posts: 2
Hello,

I have done calculations of Dyson orbitals for O3 molecule using EOM-IP-CCSD. Everything looks reasonable except that I do not understand decomposition of the Dyson orbitals over MOs. If, for example, I am interesting
in decomposition of Dyson orbital of symmetry A1, I found in the output that it mostly consists of from MO number 4 with contribution about 0.9989. But actually when I visualized the orbitals with iqmol I saw that this Dyson orbital is almost identical to the MO number 11 (which is HOMO-1). I think that in decomposition over MOs this MO (11) should have the biggest coefficient. The same is also for other symmetries. Dyson orbital of particular point group symmetry almost identical to particular MO, but the number of this MO is different from the MO with biggest coefficient in the decomposition part of the output. So, what is a reason for such discrepancy? I would be very appreciate if somebody will give me advise.

Thank you David
Member
Registered: Jan 2019
Posts: 2
Hello,

The problem was solved! There was a bug in QChem 5.1 which produced not correct ordering of MOs over decomposition of Dyson orbitals. In a new 5.1.2 version the bug was fixed.

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