[CP2K:9879] basis set format

[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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