[Wien] open shell case [Si and Ge]

chin Sabsu chinsabsu at yahoo.in
Fri Nov 3 02:06:26 CET 2017


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
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