Hi,
I have a system which I am optimizing using B3LYP functional using 6-311++G basis set. The structure has 30Zn atoms. The number of basis sets is 1155. Number of atoms is 105.
Gaussian freezes while calculating frequency and optimization after 48 hours. We are running it on 4 processors and 150MW memory.
Anybody has any clue?
Thanks,
Bob Gotwals
You might want to consider using an ECP basis set, like LANL2DZ, for the zinc atom, and 6-31G++g for all of the other atoms. There are lots of tutorials on how to use the "gen" or "GenECP" keywords in Gaussian to do this. This might help your optimization. Pseudopotentials are useful!
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Radwan Alnajjar
I had the same problem before you need 64bit of Gaussian.
you need more memory
best
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