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

Vladimir Rybkin rybk... at gmail.com
Thu Oct 11 10:28:32 CEST 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. 

Yours,

Vladimir

среда, 10 октября 2018 г., 16:16:56 UTC+2 пользователь Xiaoming Wang 
написал:
>
> 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 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181011/9a022e2c/attachment.html>


More information about the CP2K-user mailing list