Re: [cclib-devel] Jaguar basis sets

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

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

STO-3G is defined as a set of 3 GTOs (1S), 3 GTOs (2S), and 3 GTOs(2P).

> 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?

STO-3G is defined differently as a set of 3 GTOs (1S), 2 GTOs + 1 GTO
(2S), 2GTOs + 1 GTO (2P).

Now that we've figured this out, I will add gbasis to the Jaguar
parser over the next few days.

Noel