Re: [cclib-devel] Jaguar basis sets

[Karol L. <kar...@kn...>]

The only thing I can imagine right now is that there is an additional 
contraction, or that the linear combination is summed somewhat differently 
than normal. I don't use the program myself, so I don't have the means to ask 
the Jaguar people, as I understand you must have a liscence to do so.

Karol

On Wednesday 31 of January 2007 15:28, you wrote:
> 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 15:32:18 CET 2007