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B-BOP Date: 2006/09/06 02:15 Name: Xinyuan Zhang   <xzhang@uh.edu> Dear Prof. I would like to do tight binding calculation for Si(n)H(m). Can B-Bop do this kind of calculation? From the manual. I assume it can only do C C(n)H(m) and Si. I am not sure about Si(n)H(m). Thank you Xinyuan Zhang

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Re: openmx runtime questions ( No.1 ) Date: 2006/09/19 10:41 Name: T.Ozaki Hi, In order to treat Si-H systems, a set of tight-binding parameters between Si and H is required. Unfortunately, the parameters are not available in the current B-BOP. You may need to construct them, or find them in literatures. Regards, TO

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