[Wien] Promoting Ge 3s shell to valence

Dear all, I am trying to do a calculation on a Ge compound where I would like to promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to semicore and hence be included in the valence states. I am hoping this will have some convergence problems I had in the scf cycles. However, I am

Re: [Wien] Promoting Ge 3s shell to valence

First of all it is clear that when you specify-12.0 as separation energy, the Ge 3s states at -12.3 will not be included as valence. You would need to specify -12.4 However, as far as I remember, there is a "sanity" check for this input and "unreasonable" values (very low ones) will not

Re: [Wien] Promoting Ge 3s shell to valence

87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Priyanka Seth [priyanka.s...@polytechnique.edu] Gesendet: Donnerstag, 19. November 2015 11:13 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Promo