[CP2K-user] dimension inconsistency of the overlap and MO coefficients

Vladimir Rybkin rybk... at gmail.com
Thu Oct 11 08:28:32 UTC 2018

Dear Xiaoming,

the 6 d orbitals correspond to the six components in the Cartesian 
coordinates, whereas 5 d orbitals are the same expressed is spherical 
coordinates. The coordinate transformation is involved in between. 



среда, 10 октября 2018 г., 16:16:56 UTC+2 пользователь Xiaoming Wang 
> Hello,
> I'd like to check the equation C^T S C = 1, where C is MO coefficient and 
> S the overlap matrix. 
> However, for my test calculation, C is 54*1 while S is 52*52. I checked 
> the basis details, for the
> MO coefficient, there are 6 d orbitals (dx2,dxy,dxz,dy2,dyz,dz2), while 
> for the overlap matrix,
> only 5 d orbitals (d-2,d-1,d0,d+1,d+2) are printed. Why is like that? Am I 
> missing something?
> Best,
> Xiaoming 
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