GW Core Electron Binding Energy Calculation

[Matthew Ludwig]

Dear NWChem Community,

I'm trying to use a G0W0 calculation to evaluate core electron binding energies for the organic LED molecule 2CzPN (see the logfile below). 

I'd like to assign the first 36 quasiparticle energies for the system to the 1s orbitals of the 32 carbon and 4 nitrogen atoms of 2CzPN in order to calculate relative binding energies between atoms occupying different local chemical environments. 

Does the ordering of the quasiparticle states match the ordering of the KS orbitals of the preliminary DFT calculation (and therefore does it make sense to assign the quasiparticle energies using the breakdown of the KS orbitals over the canonical orbitals) or is there a better way to do this assignment?

Thank you for help,

Matthew 

[Daniel Mejia Rodriguez]

Hi Matthew 

Yes, you should use the KS ordering. Note that the QP energy printed at the end will also use the KS indexing, but the QP energies might not follow an ascending trend.

Daniel

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