Re: [cclib-devel] Jaguar basis sets

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

The first priority is figuring out the H coefficients...here's the
current situation for STO-3G:

PyQuante

basis_data = [
   14     None,
   15     [#H
   16     ('S',[
   17         (3.425251, 0.154329),
   18         (0.623914, 0.535328),
   19         (0.168855, 0.444635),
   20         ]),
   21     ],

The normalised coefficients for the primitives (each on their own) are:
    0.2769
    0.2678
    0.0835


GAMESS-UK

exponents, then contraction coefficients

 h


                14   1s      19        3.425251       0.276934  (    0.154329  )
                14   1s      20        0.623914       0.267839  (    0.535328  )
                14   1s      21        0.168855       0.083474  (    0.444635  )

Jag 4.2

 H6          1    2  0  1   25       3.4252509       0.2405014       0.4315658
 H6          2   -1  0  1   25       0.6239137       0.8342385       0.4173916
 H6          3    1  0  1   25       0.1688554       1.0000000       0.1877355

Normalised coefficients
 H6          1    S   26       3.425251     0.431566
 H6          2    S   26       0.623914     0.417392
 H6          3    S   26       0.168855     0.187735


GAMESS

H

     13   S      37             3.4252509    0.154328967295
     13   S      38             0.6239137    0.535328142282
     13   S      39             0.1688554    0.444634542185

PC-GAMESS

 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

 H

  22   S   31       3.425251    0.276934 (  0.154329)
  22   S   32       0.623914    0.267839 (  0.535328)
  22   S   33       0.168855    0.083474 (  0.444635)


G03

 Atom H7       Shell    12 S   3     bf   27 -    27
-4.468771508880          1.536663462131          0.000000000000
      0.3425250914D+01  0.1543289673D+00
      0.6239137298D+00  0.5353281423D+00
      0.1688554040D+00  0.4446345422D+00