| From: |
Christoph Widauer <widauer ^at^ inorg.chem.ethz.ch> |
| Date: |
Wed, 26 Nov 1997 18:00:22 +0100 |
| Subject: |
SUMMARY of As and Sb basis sets |
dear netters
Sorry that I summarize late. Here are the answers and advices for my
question about all electron basis sets for As and Sb. Thanks a lot for all
answers and advices. Special Thanks to Kerwin Dobbs and Cory.=20
Here is a list of the answers:
1.) Nathalie Goldbout wrote:
I have optimized basis sets for these atoms.=20
PNL distributes them (http://www.emsl.pnl.gov:2080/forms/basisform.html).
As you will find them, they are DZVP but you can make them=20
TZVP.=20
Nathalie
2.)Kerwin Dobbs suggests:
They are not very large basis sets, but you could use my=20
3-21G* basis sets for these elements. They will get you=20
decent geometries (and frequencies) to be used in calculations
with larger basis sets. If you have access to Gaussian 94,
they are already in there.=20
-As 0
S 3 1.00
0.540761380E+04 0.626011000E-01
0.818174360E+03 0.372779000E+00
0.179265690E+03 0.685184200E+00
SP 3 1.00
0.237778288E+03 -.112838429E+00 0.149679775E+00
0.542566227E+02 0.872274379E-01 0.562322265E+00
0.163280291E+02 0.968188275E+00 0.459323497E+00
SP 3 1.00
0.171018532E+02 -.291453678E+00 0.256855918E-01
0.580514411E+01 0.296961892E+00 0.483396807E+00
0.190208419E+01 0.886579104E+00 0.588785396E+00
D 3 1.00
0.274372090E+02 0.154495200E+00=20
0.708404400E+01 0.511431800E+00=20
0.185582260E+01 0.582193500E+00=20
SP 2 1.00
0.167540361E+01 -.505760964E+00 0.252824660E-01
0.341655706E+00 0.125176452E+01 0.987432836E+00
SP 1 1.00
0.113630312E+00 0.100000000E+01 0.100000000E+01
D 1 1.00
0.293000000E+00 0.100000000E+01=20
****
-Sb 0
S 3 1.00
0.132893830E+05 0.609843000E-01 =20
0.201052180E+04 0.366848700E+00 =20
0.441698150E+03 0.691050100E+00
SP 3 1.00
0.598889050E+03 -.112720134E+00 0.153067117E+00
0.130038601E+03 0.826443261E-01 0.613597248E+00
0.421328602E+02 0.970257861E+00 0.391699015E+00
SP 3 1.00
0.515133288E+02 -.277043338E+00 -.137869858E+00
0.244359459E+02 0.575032340E-01 0.536354977E+00
0.742093080E+01 0.108470283E+01 0.650867638E+00
D 3 1.00
0.115809550E+03 0.116627900E+00=20
0.323058350E+02 0.483436300E+00=20
0.102503280E+02 0.590139500E+00=20
SP 3 1.00
0.731423541E+01 0.440381164E+00 0.153051809E-01
0.284405286E+01 -.473734095E+00 0.516083219E+00
0.110585467E+01 -.822134968E+00 0.538757047E+00
D 3 1.00
0.548621020E+01 0.248365600E+00=20
0.192161960E+01 0.574315400E+00=20
0.666062650E+00 0.364304400E+00=20
SP 2 1.00
0.127863729E+01 0.601695106E+00 -.222527566E-01
0.241232097E+00 -.125869202E+01 -.989643364E+00
SP 1 1.00
0.866296732E-01 0.100000000E+01 0.100000000E+01
D 1 1.00
0.211000000E+00 0.100000000E+01=20
****
3.)Cory from University of calcgary wrote:
The reference is:
S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, H.=20
Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier,=
Amsterdam,
1984.=20
These are all minimal basis sets. What we did was split the outermost shell
and add a d-polarization function accordind to Huzinaga's suggestions.
For example, the arsenic minimal basis set is (4333/433/4). We split the=
outer
most s and p shell (since the d shell is not participating in the bonding,
we left it as a single-zeta), and added a d-polarization function to obtain
(43321/4321/41*) - note that the 1* at the end stands for a polarization fn,=
=20
some authors just use the *, so be careful.
The resulting basis set (in MUNGAUSS/MONSTERGAUSS format) is:
1S 1.000000
15860.364 0.0171048
2391.2232 0.1200249
542.23120 0.4378747
146.00269 0.5576566
2S 1.000000
219.08007 -.1096535
24.437631 0.6475717
10.206970 0.4248194
3S 1.000000
18.744848 -.2334702
3.1047892 0.7294911
1.2970598 0.4044278
4S 1.000000
1.8301844 -.1924620
0.28147770 0.6866084
5S 1.000000
0.10437810 1.000000
2P 1.000000
670.45052 0.000000 0.0275156
157.17065 0.000000 0.1794001
48.639537 0.000000 0.5052466
16.532308 0.000000 0.4576592
3P 1.000000
7.4556466 0.000000 0.3248901
2.9185276 0.000000 0.5568808
1.1701325 0.000000 0.2280292
4P 1.000000
0.17189969 0.000000 0.5495546
0.44648872 0.000000 0.3297273
5P 1.000000
0.06621832 0.000000 1.000000
3D 1.000000
49.802186 0.0618851
13.722924 0.2858504
4.3622725 0.5264330
1.3044304 0.4103582
4D 1.000000
0.2930000 1.000000
****
For antimony, the minimal basis set is (43333/4333/43), this becomes
(433321/43321/431*) , giving
1S 1.000000
39022.365 0.0166099
5882.7978 0.1168445
1336.0527 0.4316276
360.85938 0.5658267
2S 1.000000
537.93220 -.1140683
62.500390 0.6463407
27.197858 0.4259875
3S 1.000000
50.167831 -.2738817
9.1496108 0.8622209
4.1385594 0.2916257
4S 1.000000
7.9705964 0.3451482
1.8315322 -.8192352
.83166100 -.3885285
5S 1.000000
1.2644570 0.2282069
.20413637 -.7343321
.07938248 -.4004066
2P 1.000000
1824.8261 0.000000 0.0243008
429.63172 0.000000 0.1658149
134.35726 0.000000 0.4934148
47.067397 0.000000 0.4764640
3P 1.000000
146.26897 0.000000 -.0249529
19.176344 0.000000 0.4788591
7.5448193 0.000000 0.5894057
4P 1.000000
3.1351377 0.000000 0.4330085
1.3685954 0.000000 0.5296693
.59068398 0.000000 0.1168509
5P 1.000000
.30628842 0.000000 -.3619153
.12718587 0.000000 -.5374627
.05241622 0.000000 -.2013450
3D 1.000000
213.55477 0.0392992
62.116599 0.2241339
21.914940 0.5229188
7.9902814 0.4250002
4D 1.000000
5.0718312 0.2751370
1.8456173 0.5677492
.64518169 0.3414352
5D 1.000000
.21100000 1.0000000
****
Note that the format is the same for both P shells above and for SP shells.
(exponent s-contraction p-contraction). This explains the 0.0000 in the=20
P shells in the s-contraction coefficient column. Gaussian XX wouldn't have
this.
-COry
4.) Doug Fox wrote:
For As the 6-311G basis set is defined and is roughly triple zeta
in quality. Also we have adopted Curtiss's 6-41G basis set for As=20
as a double zeta quality basis which you can select as 6-31G. There
are no comparable basis sets built in for Sb nor do I have a suggestion
that I could support for such a basis.
Again, thanks to all who answered. The next time I will summrize earlier
for sure.
christoph
----
Christoph Widauer
Laboratorium f. Anorganische Chemie
ETH-Zentrum CAB C8
Universit=E4tsstrasse 6
CH-8092 Zuerich=20
Phone (Zurich): +41 (1) 632 61 19
Fax (Zurich): +41 (1) 632 10 90
e-mail: widauer(-(at)-)inorg.chem.ethz.ch
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