basis set format
lath... at gmail.com
lath... at gmail.com
Wed Jan 17 11:29:20 UTC 2018
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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