Re: [cclib-devel] Jaguar basis sets

[Adam T. <a-t...@st...>]

Which Jaguar version are you looking at? I think my colleague just  
used the basis functions she normally uses for her calcs when she ran  
the Jaguar 6.0 calcs.

Also, as I recall, the MO coeffs aren't printed for the Jaguar 4.2  
files, but I may be mistaken.

Adam

On Jan 31, 2007, at 6:35 AM, Karol Langner wrote:

> 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
>
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