Re: [cclib-devel] Jaguar basis sets

[Noel O'B. <bao...@gm...>]

Yes, there are problems with gbasis for Jaguar. First I want to finish
volume.py, though. I'll come back to this though and we can talk it
through. If you have any ideas in the meantime I'd be happy to hear
them.

On 31/01/07, Karol Langner <kar...@kn...> wrote:
> Hi,
>
>  I'm wondering about the basis sets output by Jaguar... they have me stumped,
> since the contraction coefficients for the SP gaussian primitives are totally
> different than those given by GAMESS and Gaussian.
>
>  Compare the STO-3G function for carbon that I found in the cclib test
> logfiles.
>
> Gaussian:
>  S   3 1.00       0.000000000000
>       0.7161683735D+02  0.1543289673D+00
>       0.1304509632D+02  0.5353281423D+00
>       0.3530512160D+01  0.4446345422D+00
>  SP   3 1.00       0.000000000000
>       0.2941249355D+01 -0.9996722919D-01  0.1559162750D+00
>       0.6834830964D+00  0.3995128261D+00  0.6076837186D+00
>       0.2222899159D+00  0.7001154689D+00  0.3919573931D+00
>
> Jaguar:
>              s    j
>              h    c  i       n
>              e    o  s       f
>              l    n  h       s
>   atom       l    t  l  l    h          z              coef            rcoef
> --------    ---  --- -- --  ---     ----------      ----------       ---------
>  C1          1    3  0  1    0      71.6168373       0.1543290       2.7078144
>  C1          2   -1  0  1    0      13.0450963       0.5353281       2.6188802
>  C1          3   -1  0  1    0       3.5305122       0.4446345       0.8161906
>  C1          4    2  2  1    1       2.9412494      -0.2956454      -0.4732386
>  C1          5   -4  2  1    1       0.6834831       1.1815287       0.6329949
>  C1          6    2 -1  2    2       2.9412494       0.2213487       1.2152952
>  C1          7   -6 -1  2    2       0.6834831       0.8627064       0.7642102
>  C1          8    1  1  1    1       0.2222899       1.0000000       0.2307278
>  C1          9    1 -1  2    2       0.2222899       1.0000000       0.2175654
>
> The coefficient for the S shells are the same, but the ones for SP are not.
> Does anybody know how to explain this, and eventually how to interconvert? I
> assume that the STO-3G functions used in both programs are identical, so it
> should be possible. Or, where should I ask about this? Maybe this is the
> reason why there's no gbasis attribute for the Jaguar parser yet?
>
> Karol
>
> --
> written by Karol Langner
> Wed Jan 31 14:00:32 CET 2007
>
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