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is it possible for plus diffuse orbital ? Date: 2006/10/11 06:56 Name: Liger Chen   <b89202066@ntu.edu.tw> Dear Sir : As well known, the d-orbitals is very expensive for calutating . but In lots case we must plus them into basis , or the result would be terrible wrong . So , is it possible , we insert a diffuse orbital , instead of d-orbital ? for example . the Carbon ( 2s2p) , plus a 3s orbital into basis . I know it is possible for siesta , does openmx ? thanks you !!!

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Re: is it possible for plus diffuse orbital ? ( No.1 ) Date: 2006/10/12 23:01 Name: T.Ozaki Hi, Extra basis functions with the same cutoff radius can be added. For example, C4.5-s1p2 which means the minima basis (2s2p) plus 3p orbital, while the different cutoff radius can not be used. Regards, TO

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