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I can't understand Primitive basis function Date: 2007/08/26 13:08 Name: HansVanderVatt Dear Users OpenMX! Please help me to explain some paragraphs on openmx_manual: "where ... 'H4.0-s2p1' of the basis function is introduced, ..., and 's2p1' means that two s-orbitals and one p-orbital in the file are used. In this case, totally eight basis functions (2x1+3x2=8) are assigned for 'H'." I just wonder why is 8 functions for H? I think that this is 5 (1AO_1s, 1 AO_2s and 3 AO_2p), maybe I am not total right but I can't understand: 2x1+3x2=8 I'm very sorry for that question. Thank you in advance.

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Re: I can't understand Primitive basis function ( No.1 ) Date: 2007/08/28 17:17 Name: T.Ozaki Hi, This is my simple mistake. In this case, the total number of orbitals should be 5 as you wrote. Regards, TO

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