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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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