[CP2K:9879] basis set format

[Ludwig Greif]

Tanks a lot for this super fast answer.

Best regards

Ludwig

Am 17.01.2018 1:18 nachm. schrieb <hut... at chem.uzh.ch>:

> Hi
> you can get the Quickstep normalization from the atomic code expansion
> coeficients
> using this formulas
>
> Primitiv with angular momentum l and exponent alpha,
> dfac(n) = n!!
>
> expzet = 0.25_dp*REAL(2*l+3, dp)
> prefac = SQRT(SQRT(pi)/2._dp**(l+2)*dfac(2*l+1))
> zeta = (2._dp*alpha)**expzet
> cqs = catom*prefac/zeta
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp2k <cp... at googlegroups.com>
> From: lath... at gmail.com
> Sent by: cp... at googlegroups.com
> Date: 01/17/2018 12:29PM
> Subject: [CP2K:9879] basis set format
>
> I am working on a project where I iteratively call a all-electron DFT
> calculation in cp2k and, among other values, take the basis sets. Now, I
> have the problem, that the contraction coefficients in the basis set file
> differ from the coefficients which are used within the atom-routine
> (atom_info(in, im)%atom%basis%cm). Somehow, the coefficients in the basis
> set seem to be normalized since they are unity whenever only one primitive
> GTO is contracted. Unfortunately, I was not able to figure out, how this
> normalization is done.
>
> Example basis file
>
> C DZVP-ALLELECTRON DZVP-ALL
>   6
>   1  0  0  6  1
>      2808.0640000000   0.0020178300
>       421.1383000000   0.0154332000
>        95.5866200000   0.0755815500
>        26.7390000000   0.2478282000
>         8.4328270000   0.4793725000
>         2.7605820000   0.3338344000
>   2  0  0  2  1
>         5.4470040000  -0.0778407700
>         0.4792422000   0.5689560000
>   3  0  0  1  1
>         0.1461565000   1.0000000000
>  ...
>
>
> Coefficients called by cp2k:
>   6
>   1  0  0  6  1
>      2808.0640000000   1.967...
>       421.1383000000   3.625...
>        95.5866200000    5.838...
>        26.7390000000    7.362...
>         8.4328270000     5.993...
>         2.7605820000     1.806...
>   2  0  0  2  1
>         5.4470040000    -0.701...
>         0.4792422000     0.828...
>   3  0  0  1  1
>         0.1461565000     0.597...
>  ...
>
>
> Of course the first guess would be that they are normalized with respect
> the primitive GTOs or the contracted one but neither works. So I would
> really appreciate an idea of somebody how knows something about the cp2k
> basis set format.
>
>
> Thank you very much
>
>
>
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