Subject: Re: CCL:BIG AB INITIO JOBS

From: Joerg Hill <[email-masked]>
Date: Mon, 26 Feb 1996 11:39:18 -0800 (PST)

Since there seems to be some interest in large ab initio jobs I thought<nl>
I contribute the following:<nl>
<nl>
Complete geometry optimizations:<nl>
Compound                                       Symmetry   # of basis
functions <nl>
1,6-di-Al-octahydroxyoctasilsesquioxane        Ci         614 <nl>
1,3,5,7-tetra-Al-octahydroxyoctasilsesquioxane C2         624<nl>
Dodecahydroxydodecasilsesquioxane              D6h        906<nl>
1,9-di-Al-dodecahydroxydodecasilsesquioxane    C2h        916<nl>
Sodalite cage                                  Oh         1812<fixed> <nl>
</fixed>(J.-R. Hill and J.Sauer: J. Phys. Chem. 98,<nl>
(1994), 1238 and 99, (1995), 9536)<nl>
<nl>
Complete geometry optimization and NMR-chemical shifts:<nl>
Octahydroxyoctasilsesquioxane anion C1 648<nl>
(J. Sauer and J.-R. Hill: Chem. Phys. Letters, 218 (1994), 333)<nl>
<nl>
I did calculation of that size pretty routinely a few years ago. All<nl>
these calculations have been done using IBM RS/6000 single work-<nl>
stations or clusters of up to five of them.<nl>
The programme used was in all cases Turbomole which makes<nl>
pretty good use of symmetry.<nl>
<nl>
Joerg-R. Hill<nl>
<nl>
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