Subject: Uranium and G94W

From: Jacques JOFFRE <[email-masked]>
Date: Tue, 04 Feb 1997 12:02:06 +0100

Dear CCL users,

We are trying to compute the UO2++ cation with G94 for Windows (RevB.2).
For Uranium we use the ECP of Hay (J. Chem. Phys. 71, 1767, 1979) but we
get an error message "Unable to normalize a contracted basis function".
However, a friend of mine, ran the job on a SG unix workstation and a
G94 D release, without problem.
We sent 4 e-mails to gaussian without any reply.

Any advice from G94W users will be welcome.

This is the failing file :
 
rhf/gen pseudo=cards test gfprint

U

2 1
U
O1  U 1.72
O2  U 1.72 O1  180.0

O 0
STO-3G
****
U 0
s 4 1.00
1.7510 -2.55661 0.0
0.9817 2.89155 0.0
0.3430 1.0 0.0
0.1200 1.0 0.0
p 4 1.00
2.8030 -0.23065 0.0
0.6507 1.10576 0.0
0.2668 1.0 0.0
0.1200 1.0 0.0
d 3 1.00
4.9630 -0.02952 0.0
0.5652 1.00469 0.0
0.1904 1.0 0.0
f 4 1.00
9.9320 0.09411 0.0
3.3360 0.43691 0.0
1.1650 0.65431 0.0
0.3655 1.0 0.0
****

U 0
ECP-U 4 78
projection g et superieur
7
0 14.1854 -0.225271
1 353.9256 51.945269
2 113.3707 -505.522542
2 31.0962 -203.335259
2 10.7324 -67.533267
2 3.6015 -22.930558
2 1.3043 -1.713933
projection sg
8
0 173.4721 0.870627
1 664.8590 67.456969
2 197.7844 958.648409
2 65.8127 572.524468
2 18.7086 52.135348
2 8.3551 122.079158
2 3.0358 39.809700
2 1.1031 5.174945
projection pg
7
0 336.4847 1.841438
1 259.5891 47.861892
2 98.5246 692.999403
2 15.3957 71.453617
2 9.5292 165.434882
2 3.2468 49.231836
2 1.0757 6.205529
projection dg
7
0 113.9900 2.908206
1 138.0140 34.232320
2 31.3510 96.247682
2 19.9354 314.298307
2 7.5077 127.384204
2 2.4365 33.925873
2 0.6817 3.290444
projection fg
9
0 45.3127 3.935033
1 3585.7634 259.780179
2 856.9634 4358.700266
2 190.6303 926.650196
2 41.8509 255.708045
2 12.8356 81.482914
2 3.7764 14.932765
2 0.8058 -0.661727
2 0.2811 -0.158290

-- 
Jacques JOFFRE           [email-masked]
Laboratoire de Materiaux Catalytiques UMR ENSCM/CNRS 5618
Ecole Nationale Superieure de Chimie
8, rue Ecole Normale     Tel : 04 67 14 72 47
34053  Montpellier        +    04 67 14 43 26
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