From owner-chemistry@ccl.net Sun Nov 22 16:37:00 2009
From: "Kirk Peterson kipeters.[A].wsu.edu" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL:G: different contraction coefficients of basis set
Message-Id: <-40757-091122142902-17842-xjzmDL7/S1jO0TH0++ZsCA[A]server.ccl.net>
X-Original-From: Kirk Peterson <kipeters*_*wsu.edu>
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Date: Sun, 22 Nov 2009 10:38:09 -0800
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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:

>=20
> Sent to CCL by: "Wenli  Zou" [zorkzou__gmail.com]
> Dear all,
>=20
> I use the following Gaussian input to print out the basis set,
> ----------------------------------------------------------------------
> # hf/6-31g gfinput
>=20
> HeH+
>=20
> 1 1
> H
> He 1 0.7
>=20
>=20
> ----------------------------------------------------------------------
>=20
> 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
> ****
> ----------------------------------------------------------------------
>=20
> 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
> ****
> ----------------------------------------------------------------------
>=20
> 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?
>=20
> Thanks a lot in advance!
> Wenli
>=20
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