[CP2K:10724] basis set format

[hut... at chem.uzh.ch]

Hi

The QS code in CP2K uses unnormalized Gaussians, the atomic code
uses normalized Gaussians.
The Basis set files are input to QS and use coefficients for
unnormalized Gaussians.

regards

Juerg

--------------------------------------------------------------
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: "Andrew Horsfield" 
Sent by: cp... at googlegroups.com
Date: 09/12/2018 02:51PM
Subject: Re: [CP2K:10724] basis set format

I would like to make sure I understand this.

Let the basis set file contain the quantities

a_n      d_n

A radial function is then given by

R(r) = \sum_n d_n g(a_n, r)

where

g(a,r) = N(a) \exp(-a_n r^2)

and N(a) is a normalization that depends on the exponent a, and is given by the rules you provided (N(a) = prefac/zeta).

The radial functions in quickstep are given by

R(r) = \sum_n c_n \exp(-a_n r^2)

and hence

c_n = d_n N(a_n)

Is this correct?

On Wednesday, January 17, 2018 at 12:18:06 PM UTC, jgh wrote: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: lat... 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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