Subject: Ab initio basis set

From: <[email-masked]>
Date: Mon, 8 Dec 1997 10:58:43 +0000

Dear Netters,
I would like to ask you about basis sets for iodine or anthimony. 
They are not included to Hyperchem 5.01 release. 
Could you help me in obtaining the appropriate parameters, especially 
for 6-31G** basis set, please?
Jolanta Latosinska

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From: Ashutosh Misra <[email-masked]>
Date: Mon, 8 Dec 1997 09:47:35 -0800

Dear Jolanta,

Attached below is the 6-31G(d) basis set for Iodine.
Please consult the following papers by Glukhovtsev et al.
regarding the use of all-electron iodine basis sets.

(1) Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. 
J. Chem. Phys. 1995, 103, 1878.

(2) Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. 
J. Chem. Phys. 1996, 	104, 3407.

Regards,
Ashutosh
---------------------------------------------------------
-I
S   4   1.0
42297.957     0.0165457
6375.1354     0.1164656
1447.6218     0.4309597
390.94964     0.5667813
S   3   1.0
582.20124    -0.1144000
67.838092     0.6457644
29.640666     0.4265016
S   3   1.0
54.589064    -0.2773274
10.070202     0.8671635
4.5676679     0.2890370
S   3   1.0
8.8441340     0.3569170
2.0968138    -0.8254301
0.98611692   -0.3901444
S   2   1.0
1.5207770     0.2698431
0.27302449   -0.7625119
S   1   1.0
0.10795603    1.0000000 
P   4   1.0
1997.5692     0.0239358
470.17426     0.1641003
147.12001     0.4915455
51.632190     0.4795349
P   3   1.0
158.66544    -0.0253934
21.085556     0.4791351
8.3903226     0.5879478
P   3   1.0
3.5785818     0.4341764
1.6034530     0.5290721
0.70343694    0.1113815
P   2   1.0
0.41515416   -0.3908686
0.17098833   -0.5190582
P   1   1.0
0.06856211    1.0000000 
D   4   1.0
238.44881     0.0382347
69.545921     0.2205252
24.677895     0.5210939
9.0881485     0.4279063
D   3   1.0
5.9337495     0.2777183
2.2186322     0.5733560
0.80937642    0.3207317
D   1  1.0
0.266   1.000

****************************************************
Ashutosh Misra, Ph.D.		Phone: 972-995-7552
Air Liquide Electronics		Fax  : 972-995-3204
Chemicals & Services, Inc.	Pager: 972-598-1274
13546 N. Central Expressway
M/S 301, Dallas, TX  75243

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From: "Dr. Bruno Manunza" <[email-masked]>
Date: Mon, 8 Dec 1997 22:45:13 +0100 (NFT)

> for 6-31G** basis set, please?

Dear Jolanta,
	you'll find links to several basis sets data banks on our software 
links page at:
http://antas.agraria.uniss.it
check under Quantum Chemistry software.
Hope it helps and sorrry if you already checked those links.

regards
Bruno

Dr Bruno Manunza
DISAABA (Dept. of Agricultural Environm. Sci)
University of Sassari
V.le Italia 39
07100 Sassari, ITALY
phone: 39 79 229215
fax:   39 79 229276
e-mail: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
web: http://antas.agraria.uniss.it