Re: [Wien] open shell case [Si and Ge]

Dear Sir, I wanted to summerise the results but O2 is still running (F- cell now), [I am leaving O2 case pending for a while and will write you after having scf conversed. The below is the case of Si: Sir, my intention is to calculate atomic energy and Cohesive energy of Si and O2.and, Yes,

Re: [Wien] open shell case [Si and Ge]

...@zeus.theochem.tuwien.ac.at] Namens Gavin Abo Verzonden: vrijdag 3 november 2017 5:42 Aan: wien@zeus.theochem.tuwien.ac.at Onderwerp: Re: [Wien] open shell case [Si and Ge] Feel free to correct me if I'm wrong, but I think Si and Ge have an even number of electrons (or paired electrons). For Si, 4 electrons in the 3s^2 3p

Re: [Wien] open shell case [Si and Ge]

Feel free to correct me if I'm wrong, but I think Si and Ge have an even number of electrons (or paired electrons). For Si, 4 electrons in the 3s^2 3p^2.  For Ge, 4 electrons in the 4s^2 4p^2. [1] This making them closed shell [2]. In Prof. Blaha's example for free atoms [3], spin-polarized

[Wien] open shell case [Si and Ge]

Dear Peter Sir, Do Si [S^23P^4]  and Ge [4S^24P^2] are also an open shell case? Because my Si atomization energy is fluctuating without -sp switch after 55 scf cycles also. Sincerely Chin ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at