From NWChem
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| 5:02:45 PM PDT - Fri, Aug 19th 2011 |
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Hi,
Would you please try the same calculations with other basis sets. I would suggest the
Sadlej's pVTZ basis set. Usually, the convergence of the LR-CC equations for imaginary frequencies is much harder to achieve and may be strongly dependent on the quality of the basis set employed. The Sadlej basis set was sepcifically designed to deal with the molecular properties.
Could you also send me a copy of your output file (karol.kowalski@pnnl.gov).
Best,
Karol
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