Subject: SUMMARY of As and Sb basis sets

From: Christoph Widauer <[email-masked]>
Date: Wed, 26 Nov 1997 18:00:22 +0100

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. 

Here is a list of the answers:

1.) Nathalie Goldbout wrote:

 I have optimized basis sets for these atoms. 
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 
TZVP. 

Nathalie

2.)Kerwin Dobbs suggests:

They are not very large basis sets, but you could use my 
3-21G* basis sets for these elements. They will get you 
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. 

-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 
0.708404400E+01    0.511431800E+00 
0.185582260E+01    0.582193500E+00 
    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 
****
-Sb 0
     S 3 1.00
0.132893830E+05    0.609843000E-01   
0.201052180E+04    0.366848700E+00   
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 
0.323058350E+02    0.483436300E+00 
0.102503280E+02    0.590139500E+00 
    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 
0.192161960E+01    0.574315400E+00 
0.666062650E+00    0.364304400E+00 
    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 
****

3.)Cory from University of calcgary wrote:

The reference is:
S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, H. 
Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam,
1984. 
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, 
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 
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 
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
Universitätsstrasse 6
CH-8092 Zuerich 

Phone (Zurich): +41 (1) 632 61 19
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