Many large negative frequencies
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Forum Vet
6:07:09 PM PST - Thu, Nov 5th 2015
Quote:Pdpatel
Nov 5th 7:54 am
Thanks a lot Edoapra
So, you changed the grid and changed convergence
So using xfine grid was causing this issue?
Pansy
The source code of M06-L was patched during the NWChem 6.6 development to address some numerical issues. Those fixes might have played a part