CCL:G: different contraction coefficients of basis set

[Kirk Peterson <kipeters*_*wsu.edu>]

 Sent to CCL by: Kirk Peterson [kipeters/a\wsu.edu]
 Since the two sets of contraction coefficients are related by a common factor
 (1.68896), I
 would say it's nothing more than normalization of the contracted function -
 certainly the contraction from
 EMSL or 631.gbs doesn't look normalized to me. This is usually never a problem
 since the program
 will generally take care of these things.
 regards,
 -Kirk
 On Nov 22, 2009, at 9:21 AM, Wenli Zou zorkzou^gmail.com wrote:
 >
 > Sent to CCL by: "Wenli  Zou" [zorkzou__gmail.com]
 > Dear all,
 >
 > I use the following Gaussian input to print out the basis set,
 > ----------------------------------------------------------------------
 > # hf/6-31g gfinput
 >
 > HeH+
 >
 > 1 1
 > H
 > He 1 0.7
 >
 >
 > ----------------------------------------------------------------------
 >
 > In the Gaussian output, the 6-31G basis set is,
 > ----------------------------------------------------------------------
 >  1 0
 > S   3 1.00       0.000000000000
 >      0.1873113696D+02  0.3349460434D-01
 >      0.2825394365D+01  0.2347269535D+00
 >      0.6401216923D+00  0.8137573261D+00
 > S   1 1.00       0.000000000000
 >      0.1612777588D+00  0.1000000000D+01
 > ****
 >  2 0
 > S   3 1.00       0.000000000000
 >      0.3842163400D+02  0.4013973935D-01
 >      0.5778030000D+01  0.2612460970D+00
 >      0.1241774000D+01  0.7931846246D+00
 > S   1 1.00       0.000000000000
 >      0.2979640000D+00  0.1000000000D+01
 > ****
 > ----------------------------------------------------------------------
 >
 > In EMSL Basis Set Exchange Library and the file $gaussian/basis/631.gbs, it
 is,
 > ----------------------------------------------------------------------
 > -H
 > S    3 1.00
 > 0.1873113696D+02  0.3349460434D-01
 > 0.2825394365D+01  0.2347269535D+00
 > 0.6401216923D+00  0.8137573262D+00
 > S    1 1.00
 > 0.1612777588D+00  0.1000000000D+01
 > ****
 > -He
 > S    3 1.00
 > 0.3842163400D+02  0.2376600000D-01
 > 0.5778030000D+01  0.1546790000D+00
 > 0.1241774000D+01  0.4696300000D+00
 > S    1 1.00
 > 0.2979640000D+00  0.1000000000D+01
 > ****
 > ----------------------------------------------------------------------
 >
 > We see that the two groups of contraction coefficients of hydrogen are the
 same (except 0.81...261 vs 0.81...262), but the coefficients are different for
 helium. Why?
 >
 > Thanks a lot in advance!
 > Wenli
 >
 >
 >
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