| 6:12:58 PM PDT - Tue, Sep 10th 2013 |
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Dear Dr.Edo,
Thanks for your reply.
The geometry of Au58 cluster has been optimized by Dmol3 at PBE/DNP+ level. I want to calculate its single point energy using sodft at PBE0/CRENBL+SO basis set based on the geometry. I calculate several times, but failed. I test the Au20 at PBE0/CRENBL+SO level. It can be calculated. Whether the CRENBL+SO basis set is very large for Au58 cluster at PBE0 functional?
best wishes,
Hugh
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