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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 7:59:34 AM PDT - Fri, May 10th 2013 |
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This is most likely an issue with not having the levelshift kick in. I've seen this before with large basis sets. You can try "lshift 0.2", but you should double check in the output (look for DIIS level shift) to see if it actually gets set. In some older versions we have had some issues with it not being set properly. If it doesn't get set, you may try to compile the latest development version, or next week the new release.
Bert
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