[cclib-devel] Jaguar basis sets

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

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