GU: Oxide calculations using GAMESS

[chtdjs@lv.levels.unisa.edu.au (Darren Simpson)]

Dear GAMESS Users,

I am looking for some advice on setting up a GAMESS input file for a
transition metal oxide cluster.  Ultimately, I would like to model the
protonation of a CoO and NiO surface.  I've had a few problems in setting up
input data as I'm new to GAMESS.  I've tried doing geometry optimisation
calculations on some clusters with Oh and D4h symmetry but so far I had to
specify C1 just to get an output.  Has anybody had any experience or seen
any references with oxide cluster calculations using GAMESS.  Any advice on
this matter is appreciated.  I'll send a summary of responses.

Thanks in advance,

Darren
 




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| IAN WARK RESEARCH INSTITUTE                                      |
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| Darren Simpson                                                   |
| South Australian Surface Technology Centre                       |
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