dear Nwchem community,
I am a newby of nwchem code, but I like very much its functionality and the performance. Up to now I have published my papers with gaussian09 and cp2k code, but for molecular calculations I want to move from gaussian to nwchem. here the question:
I am interested to evaluate the xps signal of several molucules with dft calculations, and I see in the litterature that the delta-scf methods is adopted (the trivial values of the core electron is not the xps signal beccause of the koopman theorem is not valid within the dft framework). briefly, it is necessary to evaluate the wavefunction of the system in the classical ground state and by variing the core electron occupation (to simulate the escape of one core electron from the molecule). I do not kknow if and how this issue is solvable with nwchem.
thanks
Alessandro
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