[ADF-LIST] Problem With Molecular Orbitals

Sriman De srimandechemistry at gmail.com
Thu Apr 27 17:55:17 CEST 2017

Dear Adf users,
                I am facing problem while doing single point calculation
for Si2 molecule at higher electronic excited state by OCCUPATIONS keyword.
The electrons are promoted but energy-wise orbital sequence changes, more
precisely in our case the 5SIGMA(g) orbital should be lower in energy than
the 2PI (u) orbital. But we are obtaining the reverse trends. So, my
question is that how can I reverse them to get correct orbital sequence?

Thank you in advanced for your help.

With regards,
Sriman De
Dept. of Chemical Sciences
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