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orbital order in HS.out Date: 2021/08/12 18:41 Name: RK I want to know the orbital order in HS.out I read the thred: http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1855 s, s', px, py, pz, px', py', pz' but, How about d orbital? In addition, I want to know the "m" order of the orbital. I think OpenMX uses real spherical harmonics Y_{lm} (https://en.wikipedia.org/wiki/Spherical_harmonics#Real_form) px, py, pz corresponds to m=-1,0,1?

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Re: orbital order in HS.out ( No.1 ) Date: 2021/08/12 19:40 Name: Naoya Yamaguchi Hi, >but, How about d orbital? Please take a look at http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1388 >I think OpenMX uses real spherical harmonics Y_{lm} (https://en.wikipedia.org/wiki/Spherical_harmonics#Real_form) >px, py, pz corresponds to m=-1,0,1? px and py orbitals are described by the linear combination of Y_{11} and Y_{1-1}, while pz is by Y_{10}. Regards, Naoya Yamaguchi

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