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

Xiaoming Wang wxia... at gmail.com
Thu Oct 11 15:21:55 CEST 2018


Hi Vladimir,

Thanks for your reply. I'm wondering why the eigenvectors and overlap are 
not using the same basis (or with same basis but different coordinates).

Best,
Xiaoming

On Thursday, October 11, 2018 at 4:28:32 AM UTC-4, Vladimir Rybkin wrote:
>
> 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 
>>
>
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